4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile

C17H11ClF3N3O2 — CID 176972687

IUPAC4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile
SMILESCOc1cc(-c2c(F)cc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(Cl)n1
InChIInChI=1S/C17H11ClF3N3O2/c1-26-14-5-10(4-13(18)23-14)15-11(2-9(6-22)3-12(15)19)16(25)24-7-17(20,21)8-24/h2-5H,7-8H2,1H3
InChIKeyKHCXOCUOMQMWSF-UHFFFAOYSA-N
MW381.74 g/mol
LogP3.51
Rot. Bonds3

About 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile

4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile (PubChem CID 176972687) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile
PubChem CID176972687
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile
SMILESCOc1cc(-c2c(F)cc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(Cl)n1
InChIInChI=1S/C17H11ClF3N3O2/c1-26-14-5-10(4-13(18)23-14)15-11(2-9(6-22)3-12(15)19)16(25)24-7-17(20,21)8-24/h2-5H,7-8H2,1H3
InChIKeyKHCXOCUOMQMWSF-UHFFFAOYSA-N
XLogP3.51
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile 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 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile?
The IUPAC name of 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile (CID 176972687) is 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile.
What is the SMILES notation for 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile?
The canonical SMILES for 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile is COc1cc(-c2c(F)cc(C#N)cc2C(=O)N2CC(F)(F)C2)cc(Cl)n1.
What is the InChIKey of 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile?
The InChIKey is KHCXOCUOMQMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c1-26-14-5-10(4-13(18)23-14)15-11(2-9(6-22)3-12(15)19)16(25)24-7-17(20,21)8-24/h2-5H,7-8H2,1H3.
What are the key properties of 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile?
4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile has a molecular weight of 381.74 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methoxy-4-pyridinyl)-3-(3,3-difluoroazetidine-1-carbonyl)-5-fluorobenzonitrile is sourced from PubChem (CID 176972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).