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

C25H20ClF3N8O2 — CID 135169802

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169802) has the molecular formula C25H20ClF3N8O2 and a molecular weight of 556.94 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 135169802
• Molecular Formula: C25H20ClF3N8O2
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CCCOCc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
• InChI: InChI=1S/C25H20ClF3N8O2/c1-2-9-39-14-20-16-5-3-4-6-17(16)21(13-30-20)36-22(25(27,28)29)18(12-34-36)24(38)35-15-10-19(26)23(31-11-15)37-32-7-8-33-37/h3-8,10-13H,2,9,14H2,1H3,(H,35,38)
• InChIKey: GQCAICIHDLCPGD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169802) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)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-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCCOCc1ncc(-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-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is GQCAICIHDLCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8O2/c1-2-9-39-14-20-16-5-3-4-6-17(16)21(13-30-20)36-22(25(27,28)29)18(12-34-36)24(38)35-15-10-19(26)23(31-11-15)37-32-7-8-33-37/h3-8,10-13H,2,9,14H2,1H3,(H,35,38).

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 556.94 g/mol, XLogP of 5.25, 8 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-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).