4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile

C22H18ClFN4O2 — CID 139208439

IUPAC4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccc(Cl)nc3)c2F)cc1
InChIInChI=1S/C22H18ClFN4O2/c23-20-9-6-15(11-26-20)13-29-18-3-1-2-17(21(18)24)22-19(12-27-28-22)30-16-7-4-14(10-25)5-8-16/h1-9,11,19,22,27-28H,12-13H2
InChIKeyISDFIUQCNSJPLP-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.92
Rot. Bonds6

About 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile

4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile (PubChem CID 139208439) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile
PubChem CID139208439
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CNNC2c2cccc(OCc3ccc(Cl)nc3)c2F)cc1
InChIInChI=1S/C22H18ClFN4O2/c23-20-9-6-15(11-26-20)13-29-18-3-1-2-17(21(18)24)22-19(12-27-28-22)30-16-7-4-14(10-25)5-8-16/h1-9,11,19,22,27-28H,12-13H2
InChIKeyISDFIUQCNSJPLP-UHFFFAOYSA-N
XLogP3.92
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile 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-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile (CID 139208439) is 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CNNC2c2cccc(OCc3ccc(Cl)nc3)c2F)cc1.
What is the InChIKey of 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile?
The InChIKey is ISDFIUQCNSJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c23-20-9-6-15(11-26-20)13-29-18-3-1-2-17(21(18)24)22-19(12-27-28-22)30-16-7-4-14(10-25)5-8-16/h1-9,11,19,22,27-28H,12-13H2.
What are the key properties of 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile?
4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile has a molecular weight of 424.86 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]pyrazolidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139208439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).