1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C25H22F3N3O2 — CID 164856101

IUPAC1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(CC(F)(F)F)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H22F3N3O2/c1-17-13-21(33-16-23-29-11-2-12-30-23)14-24(32)31(17)22(15-25(26,27)28)20-9-7-19(8-10-20)6-5-18-3-4-18/h2,7-14,18,22H,3-4,15-16H2,1H3
InChIKeyJVKBAJBVCKLOQS-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.83
Rot. Bonds6

About 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856101) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856101
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1C(CC(F)(F)F)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H22F3N3O2/c1-17-13-21(33-16-23-29-11-2-12-30-23)14-24(32)31(17)22(15-25(26,27)28)20-9-7-19(8-10-20)6-5-18-3-4-18/h2,7-14,18,22H,3-4,15-16H2,1H3
InChIKeyJVKBAJBVCKLOQS-UHFFFAOYSA-N
XLogP4.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.83
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)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856101) is 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1C(CC(F)(F)F)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is JVKBAJBVCKLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-17-13-21(33-16-23-29-11-2-12-30-23)14-24(32)31(17)22(15-25(26,27)28)20-9-7-19(8-10-20)6-5-18-3-4-18/h2,7-14,18,22H,3-4,15-16H2,1H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 453.46 g/mol, XLogP of 4.83, 6 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)phenyl]-3,3,3-trifluoropropyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).