N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

C25H17ClFN7O — CID 134178037

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H17ClFN7O/c26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29/h1-8,11,13H,10,12H2,(H2,29,30)(H,32,35)
InChIKeyTTYKYHQSIRGSBH-UHFFFAOYSA-N
MW485.91 g/mol
LogP4.20
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178037) has the molecular formula C25H17ClFN7O and a molecular weight of 485.91 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178037
Molecular FormulaC25H17ClFN7O
Molecular Weight485.91 g/mol
Exact Mass485.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESN#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H17ClFN7O/c26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29/h1-8,11,13H,10,12H2,(H2,29,30)(H,32,35)
InChIKeyTTYKYHQSIRGSBH-UHFFFAOYSA-N
XLogP4.20
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178037) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is N#Cc1nn(Cc2cc(F)c3ncc(Cl)cc3c2)cc1C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is TTYKYHQSIRGSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN7O/c26-18-8-17-6-15(7-21(27)23(17)31-11-18)12-34-13-20(22(9-28)33-34)25(35)32-10-14-1-2-19-16(5-14)3-4-30-24(19)29/h1-8,11,13H,10,12H2,(H2,29,30)(H,32,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).