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

C31H34F3N5O4S — CID 129181815

IUPACtert-butyl N-[(1R,3S)-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)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C31H34F3N5O4S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5/h9-14,16,20-21H,6-8,15H2,1-5H3,(H,37,40)(H,35,36,38)/t20-,21+/m0/s1
InChIKeyOYMGKJQZHZNTCI-LEWJYISDSA-N
MW629.71 g/mol
LogP6.62
Rot. Bonds6

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

tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 129181815) has the molecular formula C31H34F3N5O4S and a molecular weight of 629.71 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID129181815
Molecular FormulaC31H34F3N5O4S
Molecular Weight629.71 g/mol
Exact Mass629.23
IUPAC Nametert-butyl N-[(1R,3S)-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)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C31H34F3N5O4S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5/h9-14,16,20-21H,6-8,15H2,1-5H3,(H,37,40)(H,35,36,38)/t20-,21+/m0/s1
InChIKeyOYMGKJQZHZNTCI-LEWJYISDSA-N
XLogP6.62
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cis-(1R,3S)-3-N-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]cyclohexane-1,3-diamine
CID 140961512
tert-butyl N-[3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 77385323
tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate;2-[5,7-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-5-fluoro-6-methyl-N-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-amine
CID 159555457
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
3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685285
cis-(1S,3R)-1-N-[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;2-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-(3-methylimidazol-4-yl)ethanone;3-methylimidazole-4-carboxylic acid
CID 160648927
N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]amino]cyclohexyl]pyridine-2-carboxamide
CID 130305803
tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 159660412
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 129181906
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
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-isocyanocyclopropane-1-carboxamide
CID 140627566
methyl (3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 138685355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 129181815) is tert-butyl N-[(1R,3S)-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 tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-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)OC(C)(C)C)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is OYMGKJQZHZNTCI-LEWJYISDSA-N. The full InChI is InChI=1S/C31H34F3N5O4S/c1-17-9-11-22(12-10-17)44(41,42)39-16-24(23-13-19(32)14-25(33)27(23)39)28-35-18(2)26(34)29(38-28)36-20-7-6-8-21(15-20)37-30(40)43-31(3,4)5/h9-14,16,20-21H,6-8,15H2,1-5H3,(H,37,40)(H,35,36,38)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-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 629.71 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-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 129181815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).