N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C31H28F2N8O3S — CID 118882772

IUPACN-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(C#N)cc(F)c32)cc1
InChIInChI=1S/C31H28F2N8O3S/c1-18-6-8-22(9-7-18)45(43,44)41-15-24(23-10-19(13-34)11-25(32)28(23)41)29-35-14-26(33)30(39-29)37-20-4-3-5-21(12-20)38-31(42)27-16-40(2)17-36-27/h6-11,14-17,20-21H,3-5,12H2,1-2H3,(H,38,42)(H,35,37,39)/t20-,21+/m0/s1
InChIKeyCKXWDOHDBXGVDD-LEWJYISDSA-N
MW630.68 g/mol
LogP4.68
Rot. Bonds7

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

N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 118882772) has the molecular formula C31H28F2N8O3S and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID118882772
Molecular FormulaC31H28F2N8O3S
Molecular Weight630.68 g/mol
Exact Mass630.20
IUPAC NameN-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(C#N)cc(F)c32)cc1
InChIInChI=1S/C31H28F2N8O3S/c1-18-6-8-22(9-7-18)45(43,44)41-15-24(23-10-19(13-34)11-25(32)28(23)41)29-35-14-26(33)30(39-29)37-20-4-3-5-21(12-20)38-31(42)27-16-40(2)17-36-27/h6-11,14-17,20-21H,3-5,12H2,1-2H3,(H,38,42)(H,35,37,39)/t20-,21+/m0/s1
InChIKeyCKXWDOHDBXGVDD-LEWJYISDSA-N
XLogP4.68
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
US10030016, Example 3.82
CID 68160329
US10030016, Example 3.81
CID 68160750
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzenesulfonamide
CID 177374195
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-methylbenzenesulfonamide
CID 177374196
4-[[8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]-N-propylbenzenesulfonamide
CID 177374197
4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 53627628
2-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-N-pyrimidin-4-yl-1,3-dihydroisoindole-5-sulfonamide
CID 57542159

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 118882772) is N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(C#N)cc(F)c32)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is CKXWDOHDBXGVDD-LEWJYISDSA-N. The full InChI is InChI=1S/C31H28F2N8O3S/c1-18-6-8-22(9-7-18)45(43,44)41-15-24(23-10-19(13-34)11-25(32)28(23)41)29-35-14-26(33)30(39-29)37-20-4-3-5-21(12-20)38-31(42)27-16-40(2)17-36-27/h6-11,14-17,20-21H,3-5,12H2,1-2H3,(H,38,42)(H,35,37,39)/t20-,21+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 630.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-[5-cyano-7-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 118882772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).