1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone

C25H23F3N2O4 — CID 148612440

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESCC1[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C25H23F3N2O4/c1-12-23(32)24(33)13(2)34-25(12)15-8-9-29-11-14(15)10-20(31)19-7-6-18(28)22(30-19)21-16(26)4-3-5-17(21)27/h3-9,11-13,23-25,32-33H,10H2,1-2H3/t12?,13-,23-,24-,25-/m0/s1
InChIKeyNEQKCJCULUSGOD-OLRKDTEQSA-N
MW472.46 g/mol
LogP3.80
Rot. Bonds5

About 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone

1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone (PubChem CID 148612440) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
PubChem CID148612440
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESCC1[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C25H23F3N2O4/c1-12-23(32)24(33)13(2)34-25(12)15-8-9-29-11-14(15)10-20(31)19-7-6-18(28)22(30-19)21-16(26)4-3-5-17(21)27/h3-9,11-13,23-25,32-33H,10H2,1-2H3/t12?,13-,23-,24-,25-/m0/s1
InChIKeyNEQKCJCULUSGOD-OLRKDTEQSA-N
XLogP3.80
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

N-[[(2R,3R,4R,6R)-6-(3-fluorophenyl)-3,4-dihydroxy-2-methyloxan-4-yl]methyl]pyridine-2-carboxamide
CID 110157669
N-[[(2R,3R,4R,6R)-6-(3-fluorophenyl)-3,4-dihydroxy-2-methyloxan-4-yl]methyl]-3-methylpyridine-2-carboxamide
CID 155900020
3,3,3-Trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid
CID 22913445
N-[4-[(5S,7S,8R)-7-amino-8-hydroxy-8-methyl-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56599546
6-(3-cyano-2,6-difluorophenyl)-N-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56599741
6-(2,6-difluorophenyl)-N-[4-[(2S,4S,5R,6S)-5-ethyl-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56600143
5-cyano-N-[4-[(2R,5S,6R)-6-(cyanomethyl)-5-hydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 56600338
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2S,4R)-4-hydroxy-2-(trifluoromethyl)oxan-2-yl]pyridin-3-yl]pyridine-2-carboxamide
CID 56600340
6-(2,6-difluorophenyl)-N-[4-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56600536
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2S,3S,5R,6R)-3-fluoro-5-hydroxy-5,6-dimethyl-4-oxooxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56600538
6-(2,6-difluorophenyl)-N-[4-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 56600741
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(2R,4R)-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56600745

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone (CID 148612440) is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone is CC1[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)O[C@@H](C)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The InChIKey is NEQKCJCULUSGOD-OLRKDTEQSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-12-23(32)24(33)13(2)34-25(12)15-8-9-29-11-14(15)10-20(31)19-7-6-18(28)22(30-19)21-16(26)4-3-5-17(21)27/h3-9,11-13,23-25,32-33H,10H2,1-2H3/t12?,13-,23-,24-,25-/m0/s1.
What are the key properties of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone has a molecular weight of 472.46 g/mol, XLogP of 3.80, 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,3R,4S,5R,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 148612440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).