N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H17ClF3N9O2 — CID 134609761

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609761) has the molecular formula C24H17ClF3N9O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134609761
• Molecular Formula: C24H17ClF3N9O2
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.11
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CN(C=O)Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C24H17ClF3N9O2/c1-35(13-38)12-19-15-4-2-3-5-16(15)20(11-29-19)36-21(24(26,27)28)17(10-33-36)23(39)34-14-8-18(25)22(30-9-14)37-31-6-7-32-37/h2-11,13H,12H2,1H3,(H,34,39)
• InChIKey: FRKKXUAZIXYQDO-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 123.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609761) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C=O)Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.

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

The InChIKey is FRKKXUAZIXYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N9O2/c1-35(13-38)12-19-15-4-2-3-5-16(15)20(11-29-19)36-21(24(26,27)28)17(10-33-36)23(39)34-14-8-18(25)22(30-9-14)37-31-6-7-32-37/h2-11,13H,12H2,1H3,(H,34,39).

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 555.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).