N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide

C24H21ClF3N7O2 — CID 134609844

About N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide

N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 134609844) has the molecular formula C24H21ClF3N7O2 and a molecular weight of 531.93 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 134609844
• Molecular Formula: C24H21ClF3N7O2
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide
• SMILES: NCCCCNC(=O)c1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H21ClF3N7O2/c25-18-9-15(11-32-20(18)23(37)31-8-4-3-7-29)34-22(36)17-12-33-35(21(17)24(26,27)28)19-13-30-10-14-5-1-2-6-16(14)19/h1-2,5-6,9-13H,3-4,7-8,29H2,(H,31,37)(H,34,36)
• InChIKey: BMIJHROHAWYCKH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide (CID 134609844) is N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is NCCCCNC(=O)c1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1Cl.

What is the InChIKey of N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is BMIJHROHAWYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O2/c25-18-9-15(11-32-20(18)23(37)31-8-4-3-7-29)34-22(36)17-12-33-35(21(17)24(26,27)28)19-13-30-10-14-5-1-2-6-16(14)19/h1-2,5-6,9-13H,3-4,7-8,29H2,(H,31,37)(H,34,36).

What are the key properties of N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide?

N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 531.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 134609844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).