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

C26H25F3N4O2 — CID 159465691

IUPAC2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
SMILESCO/N=C1\[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C26H25F3N4O2/c1-14-10-15(11-21(30)25(14)33-35-2)17-8-9-31-13-16(17)12-23(34)22-7-6-20(29)26(32-22)24-18(27)4-3-5-19(24)28/h3-9,13-15,21H,10-12,30H2,1-2H3/b33-25-/t14-,15+,21+/m0/s1
InChIKeyLVDMWAQDVJVCLT-CKFKZMEJSA-N
MW482.51 g/mol
LogP4.83
Rot. Bonds6

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

2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (PubChem CID 159465691) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
PubChem CID159465691
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
SMILESCO/N=C1\[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C26H25F3N4O2/c1-14-10-15(11-21(30)25(14)33-35-2)17-8-9-31-13-16(17)12-23(34)22-7-6-20(29)26(32-22)24-18(27)4-3-5-19(24)28/h3-9,13-15,21H,10-12,30H2,1-2H3/b33-25-/t14-,15+,21+/m0/s1
InChIKeyLVDMWAQDVJVCLT-CKFKZMEJSA-N
XLogP4.83
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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-[(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
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 153085054
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(1S,3S,4S,5R)-4-ethyl-3,4-dihydroxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 159786838
2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 147828522
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 159317481
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(4-ethyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161293625
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
2-[4-[(2R,4R,5S,6R)-4-amino-6-ethyl-5-hydroxyoxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 160561330
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
CID 148706033
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
CID 159586820
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone (CID 159465691) is 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is CO/N=C1\[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
The InChIKey is LVDMWAQDVJVCLT-CKFKZMEJSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-14-10-15(11-21(30)25(14)33-35-2)17-8-9-31-13-16(17)12-23(34)22-7-6-20(29)26(32-22)24-18(27)4-3-5-19(24)28/h3-9,13-15,21H,10-12,30H2,1-2H3/b33-25-/t14-,15+,21+/m0/s1.
What are the key properties of 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone?
2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone has a molecular weight of 482.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone is sourced from PubChem (CID 159465691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).