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

C24H20ClFN6O — CID 70691363

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C24H20ClFN6O/c25-20-14-16(6-7-21(20)26)30-23(33)19-15-29-22(18-5-2-1-4-17(18)19)31-10-12-32(13-11-31)24-27-8-3-9-28-24/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyOCTVBFBABMOXDW-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.40
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 70691363) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID70691363
Molecular FormulaC24H20ClFN6O
Molecular Weight462.92 g/mol
Exact Mass462.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C24H20ClFN6O/c25-20-14-16(6-7-21(20)26)30-23(33)19-15-29-22(18-5-2-1-4-17(18)19)31-10-12-32(13-11-31)24-27-8-3-9-28-24/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyOCTVBFBABMOXDW-UHFFFAOYSA-N
XLogP4.40
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 70691363) is N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is OCTVBFBABMOXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c25-20-14-16(6-7-21(20)26)30-23(33)19-15-29-22(18-5-2-1-4-17(18)19)31-10-12-32(13-11-31)24-27-8-3-9-28-24/h1-9,14-15H,10-13H2,(H,30,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 462.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 70691363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).