N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide

C28H31F3N4O4S — CID 72549842

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O4S/c1-15-10-20(30)25(21(31)11-15)26-19(29)4-5-23(34-26)28(36)35-24-14-33-7-6-18(24)17-12-16(2)27(22(32)13-17)39-8-9-40(3,37)38/h4-7,10-11,14,16-17,22,27H,8-9,12-13,32H2,1-3H3,(H,35,36)/t16-,17+,22+,27-/m0/s1
InChIKeyKNZWOEPEIQKBJT-JUUYTBMDSA-N
MW576.64 g/mol
LogP4.39
Rot. Bonds8

About N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72549842) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72549842
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O4S/c1-15-10-20(30)25(21(31)11-15)26-19(29)4-5-23(34-26)28(36)35-24-14-33-7-6-18(24)17-12-16(2)27(22(32)13-17)39-8-9-40(3,37)38/h4-7,10-11,14,16-17,22,27H,8-9,12-13,32H2,1-3H3,(H,35,36)/t16-,17+,22+,27-/m0/s1
InChIKeyKNZWOEPEIQKBJT-JUUYTBMDSA-N
XLogP4.39
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-(4-((1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 90055863
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937577
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178380
3-amino-N-[4-[(1S,3S,4S,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178379
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178695
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46178696
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46178860
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 46179017
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179392
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 46179393
N-[4-[(1R,3R,4S,5S)-3-Amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinecarboxamide
CID 46179669
N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 59226391

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide (CID 72549842) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide is Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](OCCS(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is KNZWOEPEIQKBJT-JUUYTBMDSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-15-10-20(30)25(21(31)11-15)26-19(29)4-5-23(34-26)28(36)35-24-14-33-7-6-18(24)17-12-16(2)27(22(32)13-17)39-8-9-40(3,37)38/h4-7,10-11,14,16-17,22,27H,8-9,12-13,32H2,1-3H3,(H,35,36)/t16-,17+,22+,27-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72549842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).