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

C30H33F3N4O3S — CID 86705217

IUPACtert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
SMILESCS[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H33F3N4O3S/c1-16-13-17(14-23(27(16)41-5)37-29(39)40-30(2,3)4)18-11-12-34-15-24(18)36-28(38)22-10-9-21(33)26(35-22)25-19(31)7-6-8-20(25)32/h6-12,15-17,23,27H,13-14H2,1-5H3,(H,36,38)(H,37,39)/t16-,17+,23+,27-/m0/s1
InChIKeyLKHJADGTLUJMDL-SQMLSJJLSA-N
MW586.68 g/mol
LogP6.95
Rot. Bonds6

About 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

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 (PubChem CID 86705217) has the molecular formula C30H33F3N4O3S and a molecular weight of 586.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
PubChem CID86705217
Molecular FormulaC30H33F3N4O3S
Molecular Weight586.68 g/mol
Exact Mass586.22
IUPAC Nametert-butyl N-[(1R,2S,3S,5R)-5-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-methyl-2-methylsulfanylcyclohexyl]carbamate
SMILESCS[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H33F3N4O3S/c1-16-13-17(14-23(27(16)41-5)37-29(39)40-30(2,3)4)18-11-12-34-15-24(18)36-28(38)22-10-9-21(33)26(35-22)25-19(31)7-6-8-20(25)32/h6-12,15-17,23,27H,13-14H2,1-5H3,(H,36,38)(H,37,39)/t16-,17+,23+,27-/m0/s1
InChIKeyLKHJADGTLUJMDL-SQMLSJJLSA-N
XLogP6.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LKHJADGTLUJMDL-SQMLSJJLSA-N. The full InChI is InChI=1S/C30H33F3N4O3S/c1-16-13-17(14-23(27(16)41-5)37-29(39)40-30(2,3)4)18-11-12-34-15-24(18)36-28(38)22-10-9-21(33)26(35-22)25-19(31)7-6-8-20(25)32/h6-12,15-17,23,27H,13-14H2,1-5H3,(H,36,38)(H,37,39)/t16-,17+,23+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 586.68 g/mol, XLogP of 6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86705217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).