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

C27H34BrFN6O2 — CID 163375828

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

tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375828) has the molecular formula C27H34BrFN6O2 and a molecular weight of 573.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163375828
• Molecular Formula: C27H34BrFN6O2
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.19
• IUPAC Name: tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: CCc1ccc(F)cc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H34BrFN6O2/c1-5-16-6-7-18(29)13-22(16)34-25(30)21-14-31-35-15-17(28)12-23(35)24(21)32-19-8-10-20(11-9-19)33-26(36)37-27(2,3)4/h6-7,12-15,19-20,32H,5,8-11H2,1-4H3,(H2,30,34)(H,33,36)
• InChIKey: QDXRAVQRHJAWNB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 106.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375828) is tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CCc1ccc(F)cc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1.

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

The InChIKey is QDXRAVQRHJAWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrFN6O2/c1-5-16-6-7-18(29)13-22(16)34-25(30)21-14-31-35-15-17(28)12-23(35)24(21)32-19-8-10-20(11-9-19)33-26(36)37-27(2,3)4/h6-7,12-15,19-20,32H,5,8-11H2,1-4H3,(H2,30,34)(H,33,36).

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

tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 573.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).