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

C25H21F3N2O3 — CID 159394900

IUPAC1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5S,7S)-7-hydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1cnccc1[C@@H]1C[C@H](O)CC2(CC2)O1)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H21F3N2O3/c26-17-2-1-3-18(27)23(17)24-19(28)4-5-20(30-24)21(32)10-14-13-29-9-6-16(14)22-11-15(31)12-25(33-22)7-8-25/h1-6,9,13,15,22,31H,7-8,10-12H2/t15-,22-/m0/s1
InChIKeyLMOVJXKQFDWUIM-NYHFZMIOSA-N
MW454.45 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 159394900) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5S,7S)-7-hydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
PubChem CID159394900
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(5S,7S)-7-hydroxy-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1cnccc1[C@@H]1C[C@H](O)CC2(CC2)O1)c1ccc(F)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C25H21F3N2O3/c26-17-2-1-3-18(27)23(17)24-19(28)4-5-20(30-24)21(32)10-14-13-29-9-6-16(14)22-11-15(31)12-25(33-22)7-8-25/h1-6,9,13,15,22,31H,7-8,10-12H2/t15-,22-/m0/s1
InChIKeyLMOVJXKQFDWUIM-NYHFZMIOSA-N
XLogP4.73
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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-[(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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cnccc1[C@@H]1C[C@H](O)CC2(CC2)O1)c1ccc(F)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 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?
The InChIKey is LMOVJXKQFDWUIM-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-17-2-1-3-18(27)23(17)24-19(28)4-5-20(30-24)21(32)10-14-13-29-9-6-16(14)22-11-15(31)12-25(33-22)7-8-25/h1-6,9,13,15,22,31H,7-8,10-12H2/t15-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159394900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).