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

C35H33F3N4O4S — CID 130303751

IUPACbenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C35H33F3N4O4S/c1-21-11-13-27(14-12-21)47(44,45)42-19-29(28-16-24(36)17-30(37)33(28)42)32-22(2)15-31(38)34(41-32)39-25-9-6-10-26(18-25)40-35(43)46-20-23-7-4-3-5-8-23/h3-5,7-8,11-17,19,25-26H,6,9-10,18,20H2,1-2H3,(H,39,41)(H,40,43)/t25-,26+/m0/s1
InChIKeyNNGSFBNBBNKASV-IZZNHLLZSA-N
MW662.73 g/mol
LogP7.62
Rot. Bonds8

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

benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 130303751) has the molecular formula C35H33F3N4O4S and a molecular weight of 662.73 g/mol. Its IUPAC name is benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID130303751
Molecular FormulaC35H33F3N4O4S
Molecular Weight662.73 g/mol
Exact Mass662.22
IUPAC Namebenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C35H33F3N4O4S/c1-21-11-13-27(14-12-21)47(44,45)42-19-29(28-16-24(36)17-30(37)33(28)42)32-22(2)15-31(38)34(41-32)39-25-9-6-10-26(18-25)40-35(43)46-20-23-7-4-3-5-8-23/h3-5,7-8,11-17,19,25-26H,6,9-10,18,20H2,1-2H3,(H,39,41)(H,40,43)/t25-,26+/m0/s1
InChIKeyNNGSFBNBBNKASV-IZZNHLLZSA-N
XLogP7.62
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate (CID 130303751) is benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is NNGSFBNBBNKASV-IZZNHLLZSA-N. The full InChI is InChI=1S/C35H33F3N4O4S/c1-21-11-13-27(14-12-21)47(44,45)42-19-29(28-16-24(36)17-30(37)33(28)42)32-22(2)15-31(38)34(41-32)39-25-9-6-10-26(18-25)40-35(43)46-20-23-7-4-3-5-8-23/h3-5,7-8,11-17,19,25-26H,6,9-10,18,20H2,1-2H3,(H,39,41)(H,40,43)/t25-,26+/m0/s1.
What are the key properties of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate?
benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 662.73 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-methyl-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 130303751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).