tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

C33H38ClFN6O3 — CID 163374859

About tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163374859) has the molecular formula C33H38ClFN6O3 and a molecular weight of 621.16 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163374859
• Molecular Formula: C33H38ClFN6O3
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.27
• IUPAC Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ccc(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C33H38ClFN6O3/c1-19-14-24(43-5)11-12-25(19)20-15-29-30(38-22-7-9-23(10-8-22)39-32(42)44-33(2,3)4)26(17-37-41(29)18-20)31(36)40-28-16-21(35)6-13-27(28)34/h6,11-18,22-23,38H,7-10H2,1-5H3,(H2,36,40)(H,39,42)
• InChIKey: DGERGYUNMHRBPC-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 115.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163374859) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is COc1ccc(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.

What is the InChIKey of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is DGERGYUNMHRBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O3/c1-19-14-24(43-5)11-12-25(19)20-15-29-30(38-22-7-9-23(10-8-22)39-32(42)44-33(2,3)4)26(17-37-41(29)18-20)31(36)40-28-16-21(35)6-13-27(28)34/h6,11-18,22-23,38H,7-10H2,1-5H3,(H2,36,40)(H,39,42).

What are the key properties of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 621.16 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163374859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).