N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide

C29H33F3N4O3 — CID 66555377

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCC(C)OCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H33F3N4O3/c1-15(2)39-14-17-10-21(31)26(22(32)11-17)27-20(30)5-6-23(35-27)28(37)36-24-13-34-8-7-19(24)18-9-16(3)29(4,38)25(33)12-18/h5-8,10-11,13,15-16,18,25,38H,9,12,14,33H2,1-4H3,(H,36,37)/t16-,18+,25+,29+/m0/s1
InChIKeyVGSXAGRKBJTKNH-UDGIOSAHSA-N
MW542.60 g/mol
LogP5.33
Rot. Bonds7

About N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 66555377) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID66555377
Molecular FormulaC29H33F3N4O3
Molecular Weight542.60 g/mol
Exact Mass542.25
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCC(C)OCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C29H33F3N4O3/c1-15(2)39-14-17-10-21(31)26(22(32)11-17)27-20(30)5-6-23(35-27)28(37)36-24-13-34-8-7-19(24)18-9-16(3)29(4,38)25(33)12-18/h5-8,10-11,13,15-16,18,25,38H,9,12,14,33H2,1-4H3,(H,36,37)/t16-,18+,25+,29+/m0/s1
InChIKeyVGSXAGRKBJTKNH-UDGIOSAHSA-N
XLogP5.33
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 66556729
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655923
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 66555037
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxamide
CID 70655925
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethyl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654631
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(3-cyclopent-2-en-1-yl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655697
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 70655059
6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70660752
6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 70656288
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-[(1S)-1-hydroxyethyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 70654904
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
methyl 4-[6-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
CID 70654877

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 66555377) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide is CC(C)OCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is VGSXAGRKBJTKNH-UDGIOSAHSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-15(2)39-14-17-10-21(31)26(22(32)11-17)27-20(30)5-6-23(35-27)28(37)36-24-13-34-8-7-19(24)18-9-16(3)29(4,38)25(33)12-18/h5-8,10-11,13,15-16,18,25,38H,9,12,14,33H2,1-4H3,(H,36,37)/t16-,18+,25+,29+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 66555377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).