tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

C57H60F6N16O6 — CID 144993082

About tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 144993082) has the molecular formula C57H60F6N16O6 and a molecular weight of 1179.20 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
• PubChem CID: 144993082
• Molecular Formula: C57H60F6N16O6
• Molecular Weight: 1179.20 g/mol
• Exact Mass: 1178.48
• IUPAC Name: tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)NCc5cc(C(F)(F)F)cc(-n6c(C7CC7)c(C7=CCOCC7)c7cc(CCCCn8cc(C(=O)NCc9cccc(OC(F)(F)F)c9)nn8)nnc76)n5)nn4)nnc3[nH]2)C1
• InChI: InChI=1S/C57H60F6N16O6/c1-55(2,3)85-54(82)76-29-37(30-76)44-23-36-22-39(68-72-50(36)67-44)10-4-6-17-78-32-46(71-75-78)53(81)65-28-41-24-38(56(58,59)60)25-47(66-41)79-49(35-13-14-35)48(34-15-19-83-20-16-34)43-26-40(69-73-51(43)79)11-5-7-18-77-31-45(70-74-77)52(80)64-27-33-9-8-12-42(21-33)84-57(61,62)63/h8-9,12,15,21-26,31-32,35,37H,4-7,10-11,13-14,16-20,27-30H2,1-3H3,(H,64,80)(H,65,81)(H,67,72)
• InChIKey: IOKYBPYGNRCSRF-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 252.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.20
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (CID 144993082) is tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)NCc5cc(C(F)(F)F)cc(-n6c(C7CC7)c(C7=CCOCC7)c7cc(CCCCn8cc(C(=O)NCc9cccc(OC(F)(F)F)c9)nn8)nnc76)n5)nn4)nnc3[nH]2)C1.

What is the InChIKey of tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?

The InChIKey is IOKYBPYGNRCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60F6N16O6/c1-55(2,3)85-54(82)76-29-37(30-76)44-23-36-22-39(68-72-50(36)67-44)10-4-6-17-78-32-46(71-75-78)53(81)65-28-41-24-38(56(58,59)60)25-47(66-41)79-49(35-13-14-35)48(34-15-19-83-20-16-34)43-26-40(69-73-51(43)79)11-5-7-18-77-31-45(70-74-77)52(80)64-27-33-9-8-12-42(21-33)84-57(61,62)63/h8-9,12,15,21-26,31-32,35,37H,4-7,10-11,13-14,16-20,27-30H2,1-3H3,(H,64,80)(H,65,81)(H,67,72).

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

tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 1179.20 g/mol, XLogP of 9.11, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[4-[4-[[6-[6-cyclopropyl-5-(3,6-dihydro-2H-pyran-4-yl)-3-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]pyrrolo[2,3-c]pyridazin-7-yl]-4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 144993082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).