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

C55H54F6N14O4S — CID 162239832

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F
InChIInChI=1S/C31H30F3N7O3S.C24H24F3N7O/c1-17-7-9-22(10-8-17)45(43,44)41-14-24(23-11-19(32)12-25(33)28(23)41)29-36-18(2)27(34)30(39-29)37-20-5-4-6-21(13-20)38-31(42)26-15-40(3)16-35-26;1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t20-,21+;14-,15+/m00/s1
InChIKeyZWNXSLDFLYEWCW-NWNCRRDQSA-N
MW1121.19 g/mol
LogP9.49
Rot. Bonds12

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

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 162239832) has the molecular formula C55H54F6N14O4S and a molecular weight of 1121.19 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID162239832
Molecular FormulaC55H54F6N14O4S
Molecular Weight1121.19 g/mol
Exact Mass1120.41
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F
InChIInChI=1S/C31H30F3N7O3S.C24H24F3N7O/c1-17-7-9-22(10-8-17)45(43,44)41-14-24(23-11-19(32)12-25(33)28(23)41)29-36-18(2)27(34)30(39-29)37-20-5-4-6-21(13-20)38-31(42)26-15-40(3)16-35-26;1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t20-,21+;14-,15+/m00/s1
InChIKeyZWNXSLDFLYEWCW-NWNCRRDQSA-N
XLogP9.49
TPSA224.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.19
LogP ≤ 59.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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
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-[3-Butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-N-pyridin-4-yl-benzenesulfonamide
CID 10370622
4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-4-ylbenzenesulfonamide
CID 69114708
4-[1-(3-butyl-2,6-dioxo-7H-purin-8-yl)-2-(2-fluorophenyl)ethyl]-N-pyridin-3-ylbenzenesulfonamide
CID 69115230
N-[(1S,3R)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 118871808
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
CID 118882770
N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-methylimidazole-4-carboxamide
CID 118882771
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
N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
CID 118882776

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 162239832) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](NC(=O)c5cn(C)cn5)C4)n3)c3cc(F)cc(F)c32)cc1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](NC(=O)c3cn(C)cn3)C2)c1F.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is ZWNXSLDFLYEWCW-NWNCRRDQSA-N. The full InChI is InChI=1S/C31H30F3N7O3S.C24H24F3N7O/c1-17-7-9-22(10-8-17)45(43,44)41-14-24(23-11-19(32)12-25(33)28(23)41)29-36-18(2)27(34)30(39-29)37-20-5-4-6-21(13-20)38-31(42)26-15-40(3)16-35-26;1-12-20(27)23(33-22(30-12)17-9-28-21-16(17)6-13(25)7-18(21)26)31-14-4-3-5-15(8-14)32-24(35)19-10-34(2)11-29-19/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-7,9-11,14-15,28H,3-5,8H2,1-2H3,(H,32,35)(H,30,31,33)/t20-,21+;14-,15+/m00/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 1121.19 g/mol, XLogP of 9.49, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide;N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 162239832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).