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

C25H23F3N2O5 — CID 152863787

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESC[C@H]1O[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C(O)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H23F3N2O5/c1-12-25(2,34)24(33)22(32)23(35-12)14-8-9-29-11-13(14)10-19(31)18-7-6-17(28)21(30-18)20-15(26)4-3-5-16(20)27/h3-9,11-12,22-24,32-34H,10H2,1-2H3/t12-,22?,23+,24-,25-/m1/s1
InChIKeyTYBGWDZNIHYHRO-RNDQMEECSA-N
MW488.46 g/mol
LogP2.92
Rot. Bonds5

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

1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone (PubChem CID 152863787) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
PubChem CID152863787
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESC[C@H]1O[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C(O)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C25H23F3N2O5/c1-12-25(2,34)24(33)22(32)23(35-12)14-8-9-29-11-13(14)10-19(31)18-7-6-17(28)21(30-18)20-15(26)4-3-5-16(20)27/h3-9,11-12,22-24,32-34H,10H2,1-2H3/t12-,22?,23+,24-,25-/m1/s1
InChIKeyTYBGWDZNIHYHRO-RNDQMEECSA-N
XLogP2.92
TPSA112.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-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
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
3-amino-N-[4-[(2R,4R,5S,6R)-6-cyano-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56599743
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56599948
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5R,7R)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 56599950
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone (CID 152863787) is 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-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,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone is C[C@H]1O[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C(O)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The InChIKey is TYBGWDZNIHYHRO-RNDQMEECSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-12-25(2,34)24(33)22(32)23(35-12)14-8-9-29-11-13(14)10-19(31)18-7-6-17(28)21(30-18)20-15(26)4-3-5-16(20)27/h3-9,11-12,22-24,32-34H,10H2,1-2H3/t12-,22?,23+,24-,25-/m1/s1.
What are the key properties of 1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone has a molecular weight of 488.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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,4R,5S,6R)-3,4,5-trihydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 152863787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).