U9F

{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron

Created:	2023-08-30
Last modified:	2023-09-27

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Chemical Details
Formal Charge	0
Atom Count	114
Chiral Atom Count	0
Bond Count	122
Aromatic Bond Count	22

2D diagram of U9F

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Chemical Component Summary
Name	{3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron
Systematic Name (OpenEye OEToolkits)	3-[2,2-bis(fluoranyl)-12-(1~{H}-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-3,5,7,9,11-pentaen-4-yl]-~{N}-[2-[2-[3-[[3-[3-cyclopropyl-5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-6,8-dimethyl-2,4,7-tris(oxidanylidene)pyrido[4,3-d]pyrimidin-1-yl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethyl]propanamide
Formula	C₄₇ H₄₆ B F₃ I N₉ O₇
Molecular Weight	1,043.635
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1
SMILES	CACTVS	3.385	CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc9)C=C6)c5)C
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(n2c(ccc2c3ccc[nH]3)C=C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5cccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8CC8)Nc9ccc(cc9F)I)C)C)(F)F
Canonical SMILES	CACTVS	3.385	CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)CCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8ccc(n8[B-]7(F)F)c9[nH]ccc9)C=C6)c5)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]1(n2c(ccc2c3ccc[nH]3)C=C4[N+]1=C(C=C4)CCC(=O)NCCOCCOCCC(=O)Nc5cccc(c5)N6C7=C(C(=O)N(C(=C7C(=O)N(C6=O)C8CC8)Nc9ccc(cc9F)I)C)C)(F)F
InChI	InChI	1.06	InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63)
InChIKey	InChI	1.06	IBAMXDPOERGEKA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168654891

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