tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H41N9O3 — CID 118620919

About tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118620919) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118620919
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(C5=CCN(C(=O)OC(C)(C)C)CC5)c(C5CC5)[nH]c4nn3)nn2)cn1
• InChI: InChI=1S/C33H41N9O3/c1-21-8-9-22(18-34-21)19-35-31(43)27-20-42(40-38-27)14-6-5-7-25-17-26-28(29(24-10-11-24)36-30(26)39-37-25)23-12-15-41(16-13-23)32(44)45-33(2,3)4/h8-9,12,17-18,20,24H,5-7,10-11,13-16,19H2,1-4H3,(H,35,43)(H,36,39)
• InChIKey: SCPFWQVCVYSFFH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.11
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 tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118620919) is tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(CNC(=O)c2cn(CCCCc3cc4c(C5=CCN(C(=O)OC(C)(C)C)CC5)c(C5CC5)[nH]c4nn3)nn2)cn1.

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

The InChIKey is SCPFWQVCVYSFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-21-8-9-22(18-34-21)19-35-31(43)27-20-42(40-38-27)14-6-5-7-25-17-26-28(29(24-10-11-24)36-30(26)39-37-25)23-12-15-41(16-13-23)32(44)45-33(2,3)4/h8-9,12,17-18,20,24H,5-7,10-11,13-16,19H2,1-4H3,(H,35,43)(H,36,39).

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

tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-cyclopropyl-3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).