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

C30H28F3N7O2 — CID 147466537

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

1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 147466537) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 147466537
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3c(nn2)CC(c2ccccn2)=C3C2CC2)nn1
• InChI: InChI=1S/C30H28F3N7O2/c31-30(32,33)42-22-8-5-6-19(14-22)17-35-29(41)27-18-40(39-38-27)13-4-2-7-21-15-23-26(37-36-21)16-24(28(23)20-10-11-20)25-9-1-3-12-34-25/h1,3,5-6,8-9,12,14-15,18,20H,2,4,7,10-11,13,16-17H2,(H,35,41)
• InChIKey: FAXWKFBCSJQMPD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 147466537) is 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3c(nn2)CC(c2ccccn2)=C3C2CC2)nn1.

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

The InChIKey is FAXWKFBCSJQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c31-30(32,33)42-22-8-5-6-19(14-22)17-35-29(41)27-18-40(39-38-27)13-4-2-7-21-15-23-26(37-36-21)16-24(28(23)20-10-11-20)25-9-1-3-12-34-25/h1,3,5-6,8-9,12,14-15,18,20H,2,4,7,10-11,13,16-17H2,(H,35,41).

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

1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 147466537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).