1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C25H23FN2O2 — CID 164856249

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ncccc2F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-14-22(30-16-24-23(26)4-3-13-27-24)15-25(29)28(17)18(2)21-11-9-20(10-12-21)8-7-19-5-6-19/h3-4,9-15,18-19H,5-6,16H2,1-2H3/t18-/m1/s1
InChIKeySLFOJAFGYDYJMN-GOSISDBHSA-N
MW402.47 g/mol
LogP4.64
Rot. Bonds5

About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 164856249) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID164856249
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ncccc2F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H23FN2O2/c1-17-14-22(30-16-24-23(26)4-3-13-27-24)15-25(29)28(17)18(2)21-11-9-20(10-12-21)8-7-19-5-6-19/h3-4,9-15,18-19H,5-6,16H2,1-2H3/t18-/m1/s1
InChIKeySLFOJAFGYDYJMN-GOSISDBHSA-N
XLogP4.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 164856249) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ncccc2F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is SLFOJAFGYDYJMN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17-14-22(30-16-24-23(26)4-3-13-27-24)15-25(29)28(17)18(2)21-11-9-20(10-12-21)8-7-19-5-6-19/h3-4,9-15,18-19H,5-6,16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 402.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[(3-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 164856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).