T9H

2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide

Created: 2012-10-08
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count78
Aromatic Bond Count27
2D diagram of T9H
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Chemical Component Summary

Name2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
Systematic Name (OpenEye OEToolkits)2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
FormulaC31 H29 F N6 O4 S2
Molecular Weight632.728
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6
SMILESCACTVS3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6
Canonical SMILESCACTVS3.385 Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6
InChIInChI1.03 InChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1
InChIKeyInChI1.03 NWMLUXULVUDWBD-MUUNZHRXSA-N

Related Resource References

Resource NameReference
PubChem 73386637