S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate

C31H33F3N4O4S — CID 123452094

IUPACS-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
SMILESCC(=O)SC1C(C)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33F3N4O4S/c1-16-13-18(14-24(28(16)43-17(2)39)38-30(41)42-31(3,4)5)19-11-12-35-15-25(19)37-29(40)23-10-9-22(34)27(36-23)26-20(32)7-6-8-21(26)33/h6-12,15-16,18,24,28H,13-14H2,1-5H3,(H,37,40)(H,38,41)
InChIKeyAAFNMPRPSIGKLA-UHFFFAOYSA-N
MW614.69 g/mol
LogP6.87
Rot. Bonds6

About S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate

S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate (PubChem CID 123452094) has the molecular formula C31H33F3N4O4S and a molecular weight of 614.69 g/mol. Its IUPAC name is S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
PubChem CID123452094
Molecular FormulaC31H33F3N4O4S
Molecular Weight614.69 g/mol
Exact Mass614.22
IUPAC NameS-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate
SMILESCC(=O)SC1C(C)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33F3N4O4S/c1-16-13-18(14-24(28(16)43-17(2)39)38-30(41)42-31(3,4)5)19-11-12-35-15-25(19)37-29(40)23-10-9-22(34)27(36-23)26-20(32)7-6-8-21(26)33/h6-12,15-16,18,24,28H,13-14H2,1-5H3,(H,37,40)(H,38,41)
InChIKeyAAFNMPRPSIGKLA-UHFFFAOYSA-N
XLogP6.87
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
CID 86705217
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 59226554
N-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 143951540
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 70909330
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-[(3R,5S)-3,5-diaminocyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179581
N-[4-[(1S,3S,5R)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 68556022
tert-butyl N-[(1R,3R,5R)-3-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 123260345
tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
CID 86670174
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;hydrochloride
CID 126970584
[(1R,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl] methanesulfonate
CID 72551165
N-[4-[(6R,8R,10S)-6-amino-10-methyl-1,4-dioxaspiro[4.5]decan-8-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72551164

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate?
The IUPAC name of S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate (CID 123452094) is S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate.
What is the SMILES notation for S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate?
The canonical SMILES for S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate is CC(=O)SC1C(C)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)CC1NC(=O)OC(C)(C)C.
What is the InChIKey of S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate?
The InChIKey is AAFNMPRPSIGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4S/c1-16-13-18(14-24(28(16)43-17(2)39)38-30(41)42-31(3,4)5)19-11-12-35-15-25(19)37-29(40)23-10-9-22(34)27(36-23)26-20(32)7-6-8-21(26)33/h6-12,15-16,18,24,28H,13-14H2,1-5H3,(H,37,40)(H,38,41).
What are the key properties of S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate?
S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate has a molecular weight of 614.69 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] ethanethioate is sourced from PubChem (CID 123452094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).