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

C29H31F3N8O2 — CID 118620680

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

1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118620680) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118620680
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3c(C4=CCNCC4)c(C4CC4)[nH]c3nn2)nn1
• InChI: InChI=1S/C29H31F3N8O2/c30-29(31,32)42-22-6-3-4-18(14-22)16-34-28(41)24-17-40(39-37-24)13-2-1-5-21-15-23-25(19-9-11-33-12-10-19)26(20-7-8-20)35-27(23)38-36-21/h3-4,6,9,14-15,17,20,33H,1-2,5,7-8,10-13,16H2,(H,34,41)(H,35,38)
• InChIKey: WCFUEEYKEOMMHZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118620680) is 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2cc3c(C4=CCNCC4)c(C4CC4)[nH]c3nn2)nn1.

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

The InChIKey is WCFUEEYKEOMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)42-22-6-3-4-18(14-22)16-34-28(41)24-17-40(39-37-24)13-2-1-5-21-15-23-25(19-9-11-33-12-10-19)26(20-7-8-20)35-27(23)38-36-21/h3-4,6,9,14-15,17,20,33H,1-2,5,7-8,10-13,16H2,(H,34,41)(H,35,38).

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

1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyclopropyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).