1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C25H23F2N3O2 — CID 164856163

IUPAC1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC(F)(F)C2)cc1
InChIInChI=1S/C25H23F2N3O2/c1-17-12-22(32-16-23-28-10-3-11-29-23)13-24(31)30(17)18(2)21-8-6-19(7-9-21)4-5-20-14-25(26,27)15-20/h3,6-13,18,20H,14-16H2,1-2H3/t18-/m1/s1
InChIKeyFZLLHCVYGUTFGO-GOSISDBHSA-N
MW435.47 g/mol
LogP4.53
Rot. Bonds5

About 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856163) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856163
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC(F)(F)C2)cc1
InChIInChI=1S/C25H23F2N3O2/c1-17-12-22(32-16-23-28-10-3-11-29-23)13-24(31)30(17)18(2)21-8-6-19(7-9-21)4-5-20-14-25(26,27)15-20/h3,6-13,18,20H,14-16H2,1-2H3/t18-/m1/s1
InChIKeyFZLLHCVYGUTFGO-GOSISDBHSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.53
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-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856163) is 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC(F)(F)C2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is FZLLHCVYGUTFGO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c1-17-12-22(32-16-23-28-10-3-11-29-23)13-24(31)30(17)18(2)21-8-6-19(7-9-21)4-5-20-14-25(26,27)15-20/h3,6-13,18,20H,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 435.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[2-(3,3-difluorocyclobutyl)ethynyl]phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).