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

C24H21F3N2O4 — CID 159317481

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
SMILESC[C@@H]1O[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](O)[C@H]1O
InChIInChI=1S/C24H21F3N2O4/c1-12-24(32)20(31)10-21(33-12)14-7-8-28-11-13(14)9-19(30)18-6-5-17(27)23(29-18)22-15(25)3-2-4-16(22)26/h2-8,11-12,20-21,24,31-32H,9-10H2,1H3/t12-,20-,21-,24-/m0/s1
InChIKeyLDIBFLXGVBKHBH-KRGQYULESA-N
MW458.44 g/mol
LogP3.56
Rot. Bonds5

About 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

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 (PubChem CID 159317481) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
PubChem CID159317481
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
SMILESC[C@@H]1O[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](O)[C@H]1O
InChIInChI=1S/C24H21F3N2O4/c1-12-24(32)20(31)10-21(33-12)14-7-8-28-11-13(14)9-19(30)18-6-5-17(27)23(29-18)22-15(25)3-2-4-16(22)26/h2-8,11-12,20-21,24,31-32H,9-10H2,1H3/t12-,20-,21-,24-/m0/s1
InChIKeyLDIBFLXGVBKHBH-KRGQYULESA-N
XLogP3.56
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2R,4R,5R,6R)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 158838912
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5S,7S)-7-hydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
CID 159394900
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-[(2R,4R,4aS,7aR)-4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 162166825
6-(2,6-difluorophenyl)-N-[4-(6-ethyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 77241059
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56600948
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,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159465691
2-[4-[(2R,4R,5S,6R)-4-amino-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159876140
N-[4-(6-carbamoyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 77241038

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1O[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is LDIBFLXGVBKHBH-KRGQYULESA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-12-24(32)20(31)10-21(33-12)14-7-8-28-11-13(14)9-19(30)18-6-5-17(27)23(29-18)22-15(25)3-2-4-16(22)26/h2-8,11-12,20-21,24,31-32H,9-10H2,1H3/t12-,20-,21-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159317481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).