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

C33H36ClFN6O4 — CID 163375054

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375054) has the molecular formula C33H36ClFN6O4 and a molecular weight of 635.14 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methyl-1,3-benzodioxol-5-yl)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-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163375054
• Molecular Formula: C33H36ClFN6O4
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: Cc1c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)ccc2c1OCO2
• InChI: InChI=1S/C33H36ClFN6O4/c1-18-23(10-12-28-30(18)44-17-43-28)19-13-27-29(38-21-6-8-22(9-7-21)39-32(42)45-33(2,3)4)24(15-37-41(27)16-19)31(36)40-26-14-20(35)5-11-25(26)34/h5,10-16,21-22,38H,6-9,17H2,1-4H3,(H2,36,40)(H,39,42)
• InChIKey: SILDTQUBAGGDPG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 124.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methyl-1,3-benzodioxol-5-yl)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-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375054) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methyl-1,3-benzodioxol-5-yl)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-methyl-1,3-benzodioxol-5-yl)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-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is Cc1c(-c2cc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)ccc2c1OCO2.

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

The InChIKey is SILDTQUBAGGDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O4/c1-18-23(10-12-28-30(18)44-17-43-28)19-13-27-29(38-21-6-8-22(9-7-21)39-32(42)45-33(2,3)4)24(15-37-41(27)16-19)31(36)40-26-14-20(35)5-11-25(26)34/h5,10-16,21-22,38H,6-9,17H2,1-4H3,(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-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 635.14 g/mol, XLogP of 7.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-methyl-1,3-benzodioxol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).