1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H17ClF3N9O — CID 134610226

About 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610226) has the molecular formula C23H17ClF3N9O and a molecular weight of 527.90 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134610226
• Molecular Formula: C23H17ClF3N9O
• Molecular Weight: 527.90 g/mol
• Exact Mass: 527.12
• IUPAC Name: 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Cc1cnn(-c2nc(C)c(NC(=O)c3cnn(-c4cnc(N)c5ccccc45)c3C(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C23H17ClF3N9O/c1-11-8-31-36(34-11)21-16(24)7-17(12(2)32-21)33-22(37)15-9-30-35(19(15)23(25,26)27)18-10-29-20(28)14-6-4-3-5-13(14)18/h3-10H,1-2H3,(H2,28,29)(H,33,37)
• InChIKey: IGGBBJPPBRGAPJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 129.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.90
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610226) is 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(-c2nc(C)c(NC(=O)c3cnn(-c4cnc(N)c5ccccc45)c3C(F)(F)F)cc2Cl)n1.

What is the InChIKey of 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is IGGBBJPPBRGAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N9O/c1-11-8-31-36(34-11)21-16(24)7-17(12(2)32-21)33-22(37)15-9-30-35(19(15)23(25,26)27)18-10-29-20(28)14-6-4-3-5-13(14)18/h3-10H,1-2H3,(H2,28,29)(H,33,37).

What are the key properties of 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 527.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-aminoisoquinolin-4-yl)-N-[5-chloro-2-methyl-6-(4-methyltriazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).