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

C31H30F3N7O3S — CID 129181814

IUPACN-[(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
InChIInChI=1S/C31H30F3N7O3S/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/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39)/t20-,21+/m0/s1
InChIKeyOQNUYCOEYQCBMO-LEWJYISDSA-N
MW637.69 g/mol
LogP5.26
Rot. Bonds7

About 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-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 129181814) has the molecular formula C31H30F3N7O3S and a molecular weight of 637.69 g/mol. Its IUPAC name is 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-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID129181814
Molecular FormulaC31H30F3N7O3S
Molecular Weight637.69 g/mol
Exact Mass637.21
IUPAC NameN-[(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
InChIInChI=1S/C31H30F3N7O3S/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/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39)/t20-,21+/m0/s1
InChIKeyOQNUYCOEYQCBMO-LEWJYISDSA-N
XLogP5.26
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 129181814) is 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-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-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.
What is the InChIKey of 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 OQNUYCOEYQCBMO-LEWJYISDSA-N. The full InChI is InChI=1S/C31H30F3N7O3S/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/h7-12,14-16,20-21H,4-6,13H2,1-3H3,(H,38,42)(H,36,37,39)/t20-,21+/m0/s1.
What are the key properties of 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-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 637.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 129181814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).