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

C25H23F3N2O4 — CID 159586820

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESCC1(C)O[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C25H23F3N2O4/c1-25(2)24(33)20(32)11-21(34-25)14-8-9-29-12-13(14)10-19(31)18-7-6-17(28)23(30-18)22-15(26)4-3-5-16(22)27/h3-9,12,20-21,24,32-33H,10-11H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyMJSKRPIJTHCZPR-ZFGGDYGUSA-N
MW472.46 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 159586820) 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,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
PubChem CID159586820
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(2S,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone
SMILESCC1(C)O[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C25H23F3N2O4/c1-25(2)24(33)20(32)11-21(34-25)14-8-9-29-12-13(14)10-19(31)18-7-6-17(28)23(30-18)22-15(26)4-3-5-16(22)27/h3-9,12,20-21,24,32-33H,10-11H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyMJSKRPIJTHCZPR-ZFGGDYGUSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-3-pyridinyl]ethanone
CID 159317481
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
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-[(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
2-[4-[(2S,4R)-4-amino-6,6-dimethyloxan-2-yl]-3-pyridinyl]-1-[6-[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]-5-fluoro-2-pyridinyl]ethanone
CID 146790883
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-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 153085054
6-(2,6-difluorophenyl)-N-[4-(6-ethyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 77241059
N-[4-[6-[2-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]-2-methylpropanamide
CID 147520829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[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,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone?
The InChIKey is MJSKRPIJTHCZPR-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-25(2)24(33)20(32)11-21(34-25)14-8-9-29-12-13(14)10-19(31)18-7-6-17(28)23(30-18)22-15(26)4-3-5-16(22)27/h3-9,12,20-21,24,32-33H,10-11H2,1-2H3/t20-,21+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.46 g/mol, XLogP of 3.95, 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,4R,5R)-4,5-dihydroxy-6,6-dimethyloxan-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159586820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).