26N

Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide

Created:	2013-08-19
Last modified:	2014-09-03

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1 entries where 26N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	1
Bond Count	81
Aromatic Bond Count	28

2D diagram of 26N

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Chemical Component Summary
Name	Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
Systematic Name (OpenEye OEToolkits)	2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
Formula	C₃₄ H₃₀ F₄ N₆ O₂
Molecular Weight	630.635
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(cc3)C(F)(F)F)CC4)Cc6c5ccccc5nc6
SMILES	CACTVS	3.385	Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
Canonical SMILES	CACTVS	3.385	Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C34H30F4N6O2/c35-29-20-26(44-17-15-43(16-18-44)25-7-5-23(6-8-25)34(36,37)38)9-10-28(29)32(45)42-31(33(46)41-24-11-13-39-14-12-24)19-22-21-40-30-4-2-1-3-27(22)30/h1-14,20-21,31,40H,15-19H2,(H,42,45)(H,39,41,46)/t31-/m1/s1
InChIKey	InChI	1.03	CYPNHMRAJORLFS-WJOKGBTCSA-N

Related Resource References

Resource Name	Reference
PubChem	77068208
ChEMBL	CHEMBL3355186

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