cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid

C62H62F6N14O7S2 — CID 158100702

IUPACcis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.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.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C31H30F3N7O3S.C26H26F3N5O2S.C5H6N2O2/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;1-14-6-8-19(9-7-14)37(35,36)34-13-21(20-10-16(27)11-22(28)24(20)34)25-31-15(2)23(29)26(33-25)32-18-5-3-4-17(30)12-18;1-7-2-4(5(8)9)6-3-7/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-11,13,17-18H,3-5,12,30H2,1-2H3,(H,31,32,33);2-3H,1H3,(H,8,9)/t20-,21+;17-,18+;/m01./s1
InChIKeyFPFJOEDRMDTBQK-QBKUUQCVSA-N
MW1293.39 g/mol
LogP10.43
Rot. Bonds13

About cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid

cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid (PubChem CID 158100702) has the molecular formula C62H62F6N14O7S2 and a molecular weight of 1293.39 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid
PubChem CID158100702
Molecular FormulaC62H62F6N14O7S2
Molecular Weight1293.39 g/mol
Exact Mass1292.43
IUPAC Namecis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.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.Cn1cnc(C(=O)O)c1
InChIInChI=1S/C31H30F3N7O3S.C26H26F3N5O2S.C5H6N2O2/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;1-14-6-8-19(9-7-14)37(35,36)34-13-21(20-10-16(27)11-22(28)24(20)34)25-31-15(2)23(29)26(33-25)32-18-5-3-4-17(30)12-18;1-7-2-4(5(8)9)6-3-7/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-11,13,17-18H,3-5,12,30H2,1-2H3,(H,31,32,33);2-3H,1H3,(H,8,9)/t20-,21+;17-,18+;/m01./s1
InChIKeyFPFJOEDRMDTBQK-QBKUUQCVSA-N
XLogP10.43
TPSA281.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.39
LogP ≤ 510.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)pyridin-2-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 118882808
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 129181814
N-[(1S,3R)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 130303745
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482238
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482239
1-[(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;4,4,4-trifluorobutanoic acid
CID 160163058
N-[3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 175071415
N-[(1R)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 158517307
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 160367454

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid?
The IUPAC name of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid (CID 158100702) is cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c3cc(F)cc(F)c32)cc1.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.Cn1cnc(C(=O)O)c1.
What is the InChIKey of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid?
The InChIKey is FPFJOEDRMDTBQK-QBKUUQCVSA-N. The full InChI is InChI=1S/C31H30F3N7O3S.C26H26F3N5O2S.C5H6N2O2/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;1-14-6-8-19(9-7-14)37(35,36)34-13-21(20-10-16(27)11-22(28)24(20)34)25-31-15(2)23(29)26(33-25)32-18-5-3-4-17(30)12-18;1-7-2-4(5(8)9)6-3-7/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39);6-11,13,17-18H,3-5,12,30H2,1-2H3,(H,31,32,33);2-3H,1H3,(H,8,9)/t20-,21+;17-,18+;/m01./s1.
What are the key properties of cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid?
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid has a molecular weight of 1293.39 g/mol, XLogP of 10.43, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine;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;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 158100702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).