2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

C27H25F7N8O4 — CID 118620693

About 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 118620693) has the molecular formula C27H25F7N8O4 and a molecular weight of 658.54 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
• PubChem CID: 118620693
• Molecular Formula: C27H25F7N8O4
• Molecular Weight: 658.54 g/mol
• Exact Mass: 658.19
• IUPAC Name: 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
• SMILES: O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)OCC(F)(F)F)C4)[nH]c3nn2)nn1
• InChI: InChI=1S/C27H25F7N8O4/c28-20-5-4-19(46-27(32,33)34)8-16(20)10-35-24(43)22-13-42(40-38-22)6-2-1-3-18-7-15-9-21(36-23(15)39-37-18)17-11-41(12-17)25(44)45-14-26(29,30)31/h4-5,7-9,13,17H,1-3,6,10-12,14H2,(H,35,43)(H,36,39)
• InChIKey: NLZKJCSMMJBVMN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (CID 118620693) is 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(C(=O)OCC(F)(F)F)C4)[nH]c3nn2)nn1.

What is the InChIKey of 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?

The InChIKey is NLZKJCSMMJBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N8O4/c28-20-5-4-19(46-27(32,33)34)8-16(20)10-35-24(43)22-13-42(40-38-22)6-2-1-3-18-7-15-9-21(36-23(15)39-37-18)17-11-41(12-17)25(44)45-14-26(29,30)31/h4-5,7-9,13,17H,1-3,6,10-12,14H2,(H,35,43)(H,36,39).

What are the key properties of 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?

2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 658.54 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 3-[3-[4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).