3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C18H15F2N5O — CID 162784375

IUPAC3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24)
InChIKeySEPXXMMMGGURQS-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.74
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 162784375) has the molecular formula C18H15F2N5O and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID162784375
Molecular FormulaC18H15F2N5O
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24)
InChIKeySEPXXMMMGGURQS-UHFFFAOYSA-N
XLogP2.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 162784375) is 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1C(Cc2ccc(F)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is SEPXXMMMGGURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O/c19-14-2-1-11(10-15(14)20)9-13-5-8-25(17(13)26)18-22-16(23-24-18)12-3-6-21-7-4-12/h1-4,6-7,10,13H,5,8-9H2,(H,22,23,24).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 355.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).