benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate

C34H32F3N5O4S — CID 140961508

IUPACbenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C34H32F3N5O4S/c1-20-11-13-26(14-12-20)47(44,45)42-18-28(27-15-23(35)16-29(36)31(27)42)32-38-21(2)30(37)33(41-32)39-24-9-6-10-25(17-24)40-34(43)46-19-22-7-4-3-5-8-22/h3-5,7-8,11-16,18,24-25H,6,9-10,17,19H2,1-2H3,(H,40,43)(H,38,39,41)/t24-,25+/m1/s1
InChIKeyVGZNJCQJWJHYMW-RPBOFIJWSA-N
MW663.72 g/mol
LogP7.02
Rot. Bonds8

About benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 140961508) has the molecular formula C34H32F3N5O4S and a molecular weight of 663.72 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID140961508
Molecular FormulaC34H32F3N5O4S
Molecular Weight663.72 g/mol
Exact Mass663.21
IUPAC Namebenzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C34H32F3N5O4S/c1-20-11-13-26(14-12-20)47(44,45)42-18-28(27-15-23(35)16-29(36)31(27)42)32-38-21(2)30(37)33(41-32)39-24-9-6-10-25(17-24)40-34(43)46-19-22-7-4-3-5-8-22/h3-5,7-8,11-16,18,24-25H,6,9-10,17,19H2,1-2H3,(H,40,43)(H,38,39,41)/t24-,25+/m1/s1
InChIKeyVGZNJCQJWJHYMW-RPBOFIJWSA-N
XLogP7.02
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 140961508) is benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](NC(=O)OCc5ccccc5)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is VGZNJCQJWJHYMW-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H32F3N5O4S/c1-20-11-13-26(14-12-20)47(44,45)42-18-28(27-15-23(35)16-29(36)31(27)42)32-38-21(2)30(37)33(41-32)39-24-9-6-10-25(17-24)40-34(43)46-19-22-7-4-3-5-8-22/h3-5,7-8,11-16,18,24-25H,6,9-10,17,19H2,1-2H3,(H,40,43)(H,38,39,41)/t24-,25+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 663.72 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140961508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).