1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C27H25F3N8O2 — CID 118620802

About 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118620802) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118620802
• Molecular Formula: C27H25F3N8O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCc2cc3c(-c4ccoc4)c(C4CC4)[nH]c3nn2)nn1
• InChI: InChI=1S/C27H25F3N8O2/c28-27(29,30)18-6-8-31-20(11-18)13-32-26(39)22-14-38(37-35-22)9-2-1-3-19-12-21-23(17-7-10-40-15-17)24(16-4-5-16)33-25(21)36-34-19/h6-8,10-12,14-16H,1-5,9,13H2,(H,32,39)(H,33,36)
• InChIKey: NXQOQUUJZAKOJZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118620802) is 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCc2cc3c(-c4ccoc4)c(C4CC4)[nH]c3nn2)nn1.

What is the InChIKey of 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is NXQOQUUJZAKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c28-27(29,30)18-6-8-31-20(11-18)13-32-26(39)22-14-38(37-35-22)9-2-1-3-19-12-21-23(17-7-10-40-15-17)24(16-4-5-16)33-25(21)36-34-19/h6-8,10-12,14-16H,1-5,9,13H2,(H,32,39)(H,33,36).

What are the key properties of 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyclopropyl-5-(furan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).