3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C17H14ClFN6O — CID 162784417

IUPAC3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2cnc(Cl)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C17H14ClFN6O/c18-14-13(19)8-10(9-21-14)7-12-3-6-25(16(12)26)17-22-15(23-24-17)11-1-4-20-5-2-11/h1-2,4-5,8-9,12H,3,6-7H2,(H,22,23,24)
InChIKeyNSSLRLDQBLSTFE-UHFFFAOYSA-N
MW372.79 g/mol
LogP2.65
Rot. Bonds4

About 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 162784417) has the molecular formula C17H14ClFN6O and a molecular weight of 372.79 g/mol. Its IUPAC name is 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID162784417
Molecular FormulaC17H14ClFN6O
Molecular Weight372.79 g/mol
Exact Mass372.09
IUPAC Name3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2cnc(Cl)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C17H14ClFN6O/c18-14-13(19)8-10(9-21-14)7-12-3-6-25(16(12)26)17-22-15(23-24-17)11-1-4-20-5-2-11/h1-2,4-5,8-9,12H,3,6-7H2,(H,22,23,24)
InChIKeyNSSLRLDQBLSTFE-UHFFFAOYSA-N
XLogP2.65
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 162784417) is 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1C(Cc2cnc(Cl)c(F)c2)CCN1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is NSSLRLDQBLSTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O/c18-14-13(19)8-10(9-21-14)7-12-3-6-25(16(12)26)17-22-15(23-24-17)11-1-4-20-5-2-11/h1-2,4-5,8-9,12H,3,6-7H2,(H,22,23,24).
What are the key properties of 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 372.79 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-fluoro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 162784417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).