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

C33H37Cl2FN6O3 — CID 163374880

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163374880) has the molecular formula C33H37Cl2FN6O3 and a molecular weight of 655.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-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-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163374880
• Molecular Formula: C33H37Cl2FN6O3
• Molecular Weight: 655.60 g/mol
• Exact Mass: 654.23
• IUPAC Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: COc1cc(C)c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(Cl)c1
• InChI: InChI=1S/C33H37Cl2FN6O3/c1-18-12-23(44-5)15-26(35)29(18)19-13-28-30(39-21-7-9-22(10-8-21)40-32(43)45-33(2,3)4)24(16-38-42(28)17-19)31(37)41-27-14-20(36)6-11-25(27)34/h6,11-17,21-22,39H,7-10H2,1-5H3,(H2,37,41)(H,40,43)
• InChIKey: OGTGWPLYONEADI-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 115.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.60
LogP ≤ 5	8.05
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-(2-chloro-4-methoxy-6-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-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163374880) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-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-(2-chloro-4-methoxy-6-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-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is COc1cc(C)c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(Cl)c1.

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

The InChIKey is OGTGWPLYONEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2FN6O3/c1-18-12-23(44-5)15-26(35)29(18)19-13-28-30(39-21-7-9-22(10-8-21)40-32(43)45-33(2,3)4)24(16-38-42(28)17-19)31(37)41-27-14-20(36)6-11-25(27)34/h6,11-17,21-22,39H,7-10H2,1-5H3,(H2,37,41)(H,40,43).

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 655.60 g/mol, XLogP of 8.05, 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-(2-chloro-4-methoxy-6-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).