N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C32H28F6N6O3S — CID 118882808

IUPACN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H28F6N6O3S/c1-17-6-8-21(9-7-17)48(46,47)44-14-23(22-10-18(33)11-25(34)29(22)44)28-24(32(36,37)38)13-26(35)30(42-28)40-19-4-3-5-20(12-19)41-31(45)27-15-43(2)16-39-27/h6-11,13-16,19-20H,3-5,12H2,1-2H3,(H,40,42)(H,41,45)/t19-,20+/m1/s1
InChIKeyRCMXOQMMGSVWPZ-UXHICEINSA-N
MW690.67 g/mol
LogP6.57
Rot. Bonds7

About N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 118882808) has the molecular formula C32H28F6N6O3S and a molecular weight of 690.67 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID118882808
Molecular FormulaC32H28F6N6O3S
Molecular Weight690.67 g/mol
Exact Mass690.18
IUPAC NameN-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H28F6N6O3S/c1-17-6-8-21(9-7-17)48(46,47)44-14-23(22-10-18(33)11-25(34)29(22)44)28-24(32(36,37)38)13-26(35)30(42-28)40-19-4-3-5-20(12-19)41-31(45)27-15-43(2)16-39-27/h6-11,13-16,19-20H,3-5,12H2,1-2H3,(H,40,42)(H,41,45)/t19-,20+/m1/s1
InChIKeyRCMXOQMMGSVWPZ-UXHICEINSA-N
XLogP6.57
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.67
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

7-[(4-fluorophenyl)methyl]-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4874768
2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-N-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432190
3,4-Difluoro-N-[(E)-3-(5-fluoro-1-imidazo[1,2-a]pyridin-2-ylmethyl-3-methyl-1H-indol-7-yl)acryloyl]benzenesulfonamide
CID 44627720
4-Fluoro-N-[(E)-3-(5-fluoro-1-imidazo[1,2-a]pyridin-2-ylmethyl-3-methyl-1H-indol-7-yl)acryloyl]benzenesulfonamide
CID 44627721
3,5-Difluoro-N-[(E)-3-(5-fluoro-1-imidazo[1,2-a]pyridin-2-ylmethyl-3-methyl-1H-indol-7-yl)acryloyl]benzenesulfonamide
CID 44627830
1-[3-[1-(benzenesulfonyl)indol-3-yl]-2-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl]ethanone
CID 155538716
(6-Fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone
CID 162665336
N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 137631854
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 129181777
US10479795, Example 447
CID 132260380
US10479795, Example 446
CID 132260721
US10479795, Example 448
CID 132260790

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 118882808) is N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@@H]4CCC[C@H](NC(=O)c5cn(C)cn5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is RCMXOQMMGSVWPZ-UXHICEINSA-N. The full InChI is InChI=1S/C32H28F6N6O3S/c1-17-6-8-21(9-7-17)48(46,47)44-14-23(22-10-18(33)11-25(34)29(22)44)28-24(32(36,37)38)13-26(35)30(42-28)40-19-4-3-5-20(12-19)41-31(45)27-15-43(2)16-39-27/h6-11,13-16,19-20H,3-5,12H2,1-2H3,(H,40,42)(H,41,45)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 690.67 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 118882808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).