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

C28H28F4N8O3 — CID 118620743

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

1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118620743) has the molecular formula C28H28F4N8O3 and a molecular weight of 600.58 g/mol. Its IUPAC name is 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118620743
• Molecular Formula: C28H28F4N8O3
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)C5CC5)C4)[nH]c3nn2)nn1
• InChI: InChI=1S/C28H28F4N8O3/c29-22-7-6-21(43-28(30,31)32)10-18(22)12-33-26(41)24-15-40(38-36-24)8-2-1-3-20-9-17-11-23(34-25(17)37-35-20)19-13-39(14-19)27(42)16-4-5-16/h6-7,9-11,15-16,19H,1-5,8,12-14H2,(H,33,41)(H,34,37)
• InChIKey: AXLKXAPXQOYWNZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	3.88
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-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118620743) is 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)C5CC5)C4)[nH]c3nn2)nn1.

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

The InChIKey is AXLKXAPXQOYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O3/c29-22-7-6-21(43-28(30,31)32)10-18(22)12-33-26(41)24-15-40(38-36-24)8-2-1-3-20-9-17-11-23(34-25(17)37-35-20)19-13-39(14-19)27(42)16-4-5-16/h6-7,9-11,15-16,19H,1-5,8,12-14H2,(H,33,41)(H,34,37).

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

1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 600.58 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[1-(cyclopropanecarbonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).