N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C25H21ClFN5O — CID 126476822

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C25H21ClFN5O/c26-21-15-17(8-9-22(21)27)30-25(33)20-16-29-24(19-6-2-1-5-18(19)20)32-13-11-31(12-14-32)23-7-3-4-10-28-23/h1-10,15-16H,11-14H2,(H,30,33)
InChIKeyWNEJCUVSZLQOIE-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.00
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 126476822) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID126476822
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C25H21ClFN5O/c26-21-15-17(8-9-22(21)27)30-25(33)20-16-29-24(19-6-2-1-5-18(19)20)32-13-11-31(12-14-32)23-7-3-4-10-28-23/h1-10,15-16H,11-14H2,(H,30,33)
InChIKeyWNEJCUVSZLQOIE-UHFFFAOYSA-N
XLogP5.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide 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 N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 126476822) is N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is WNEJCUVSZLQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c26-21-15-17(8-9-22(21)27)30-25(33)20-16-29-24(19-6-2-1-5-18(19)20)32-13-11-31(12-14-32)23-7-3-4-10-28-23/h1-10,15-16H,11-14H2,(H,30,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 126476822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).