1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one

C24H24FN3O2 — CID 164856301

IUPAC1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one
SMILESCc1cc(OCc2nccn2C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H24FN3O2/c1-16-12-21(30-15-23-26-10-11-27(23)3)14-24(29)28(16)17(2)20-9-8-19(22(25)13-20)7-6-18-4-5-18/h8-14,17-18H,4-5,15H2,1-3H3
InChIKeyNAIQICXVSSLAFY-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.98
Rot. Bonds5

About 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one (PubChem CID 164856301) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one
PubChem CID164856301
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one
SMILESCc1cc(OCc2nccn2C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1
InChIInChI=1S/C24H24FN3O2/c1-16-12-21(30-15-23-26-10-11-27(23)3)14-24(29)28(16)17(2)20-9-8-19(22(25)13-20)7-6-18-4-5-18/h8-14,17-18H,4-5,15H2,1-3H3
InChIKeyNAIQICXVSSLAFY-UHFFFAOYSA-N
XLogP3.98
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one (CID 164856301) is 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one is Cc1cc(OCc2nccn2C)cc(=O)n1C(C)c1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one?
The InChIKey is NAIQICXVSSLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-12-21(30-15-23-26-10-11-27(23)3)14-24(29)28(16)17(2)20-9-8-19(22(25)13-20)7-6-18-4-5-18/h8-14,17-18H,4-5,15H2,1-3H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one has a molecular weight of 405.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-6-methyl-4-[(1-methylimidazol-2-yl)methoxy]pyridin-2-one is sourced from PubChem (CID 164856301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).