1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C30H28F3N7O — CID 158026740

About 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 158026740) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• PubChem CID: 158026740
• Molecular Formula: C30H28F3N7O
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• SMILES: O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(C(F)(F)F)cc2)nn1
• InChI: InChI=1S/C30H28F3N7O/c31-30(32,33)21-11-9-20(10-12-21)28-24(19-7-8-19)16-26-25(28)15-22(36-37-26)5-2-4-14-40-18-27(38-39-40)29(41)35-17-23-6-1-3-13-34-23/h1,3,6,9-13,15,18-19H,2,4-5,7-8,14,16-17H2,(H,35,41)
• InChIKey: FGRPVXIIJGFPRO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 158026740) is 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(C(F)(F)F)cc2)nn1.

What is the InChIKey of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The InChIKey is FGRPVXIIJGFPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O/c31-30(32,33)21-11-9-20(10-12-21)28-24(19-7-8-19)16-26-25(28)15-22(36-37-26)5-2-4-14-40-18-27(38-39-40)29(41)35-17-23-6-1-3-13-34-23/h1,3,6,9-13,15,18-19H,2,4-5,7-8,14,16-17H2,(H,35,41).

What are the key properties of 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 158026740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).