N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide

C32H32F3N7O3S — CID 118882776

IUPACN-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC(NC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H32F3N7O3S/c1-18-5-7-22(8-6-18)46(44,45)42-15-24(23-9-19(33)10-25(34)28(23)42)29-36-14-26(35)30(40-29)38-20-11-21(13-32(2,3)12-20)39-31(43)27-16-41(4)17-37-27/h5-10,14-17,20-21H,11-13H2,1-4H3,(H,39,43)(H,36,38,40)
InChIKeyJTCVWPZGIIOXBN-UHFFFAOYSA-N
MW651.72 g/mol
LogP5.58
Rot. Bonds7

About N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide

N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 118882776) has the molecular formula C32H32F3N7O3S and a molecular weight of 651.72 g/mol. Its IUPAC name is N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID118882776
Molecular FormulaC32H32F3N7O3S
Molecular Weight651.72 g/mol
Exact Mass651.22
IUPAC NameN-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC(NC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C32H32F3N7O3S/c1-18-5-7-22(8-6-18)46(44,45)42-15-24(23-9-19(33)10-25(34)28(23)42)29-36-14-26(35)30(40-29)38-20-11-21(13-32(2,3)12-20)39-31(43)27-16-41(4)17-37-27/h5-10,14-17,20-21H,11-13H2,1-4H3,(H,39,43)(H,36,38,40)
InChIKeyJTCVWPZGIIOXBN-UHFFFAOYSA-N
XLogP5.58
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
CID 10962526
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-[[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
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
N-(4-Fluoro-3-methylphenyl)-1-[5-(pyrrolidine-1-sulfonyl)pyridin-2-YL]-1H-imidazole-4-carboxamide
CID 53179280
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of 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) is N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CC(NC(=O)c5cn(C)cn5)CC(C)(C)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is JTCVWPZGIIOXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3S/c1-18-5-7-22(8-6-18)46(44,45)42-15-24(23-9-19(33)10-25(34)28(23)42)29-36-14-26(35)30(40-29)38-20-11-21(13-32(2,3)12-20)39-31(43)27-16-41(4)17-37-27/h5-10,14-17,20-21H,11-13H2,1-4H3,(H,39,43)(H,36,38,40).
What are the key properties of N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide?
N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 651.72 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]-3,3-dimethylcyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 118882776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).