TW5

(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide

Created:	2013-08-19
Last modified:	2014-09-05

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1 entries where TW5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	1
Bond Count	78
Aromatic Bond Count	28

2D diagram of TW5

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Chemical Component Summary
Name	(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
Systematic Name (OpenEye OEToolkits)	4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
Formula	C₃₃ H₃₀ Cl F N₆ O₂
Molecular Weight	597.082
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6
SMILES	CACTVS	3.385	Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
Canonical SMILES	CACTVS	3.385	Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
InChI	InChI	1.03	InChI=1S/C33H30ClFN6O2/c34-23-5-7-25(8-6-23)40-15-17-41(18-16-40)26-9-10-28(29(35)20-26)32(42)39-31(33(43)38-24-11-13-36-14-12-24)19-22-21-37-30-4-2-1-3-27(22)30/h1-14,20-21,31,37H,15-19H2,(H,39,42)(H,36,38,43)/t31-/m1/s1
InChIKey	InChI	1.03	JVZAEFLHUYIXPY-WJOKGBTCSA-N

Related Resource References

Resource Name	Reference
PubChem	77068209
ChEMBL	CHEMBL3355185

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