2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone

C25H25F2N3O2 — CID 148706033

IUPAC2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C25H25F2N3O2/c1-14-10-15(11-20(28)25(14)32)17-8-9-29-13-16(17)12-23(31)21-6-3-7-22(30-21)24-18(26)4-2-5-19(24)27/h2-9,13-15,20,25,32H,10-12,28H2,1H3/t14-,15+,20+,25+/m0/s1
InChIKeyNWHCISCCWVMNMU-LKAHQIDLSA-N
MW437.49 g/mol
LogP4.05
Rot. Bonds5

About 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone

2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone (PubChem CID 148706033) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
PubChem CID148706033
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
SMILESC[C@H]1C[C@@H](c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C25H25F2N3O2/c1-14-10-15(11-20(28)25(14)32)17-8-9-29-13-16(17)12-23(31)21-6-3-7-22(30-21)24-18(26)4-2-5-19(24)27/h2-9,13-15,20,25,32H,10-12,28H2,1H3/t14-,15+,20+,25+/m0/s1
InChIKeyNWHCISCCWVMNMU-LKAHQIDLSA-N
XLogP4.05
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 159970057
2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 148823628
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
CID 158070970
2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
CID 158582236
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2-fluorophenyl)-2-pyridinyl]ethanone
CID 148501658
N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide
CID 147387284
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 161367078
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 147853496
2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 162265956
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161382616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone (CID 148706033) is 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone is C[C@H]1C[C@@H](c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone?
The InChIKey is NWHCISCCWVMNMU-LKAHQIDLSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-14-10-15(11-20(28)25(14)32)17-8-9-29-13-16(17)12-23(31)21-6-3-7-22(30-21)24-18(26)4-2-5-19(24)27/h2-9,13-15,20,25,32H,10-12,28H2,1H3/t14-,15+,20+,25+/m0/s1.
What are the key properties of 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone?
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone has a molecular weight of 437.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 148706033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).