6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane

C26H30BrClFN7 — CID 163375478

About 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane

6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane (PubChem CID 163375478) has the molecular formula C26H30BrClFN7 and a molecular weight of 574.93 g/mol. Its IUPAC name is 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane.

Molecular Properties

• Compound Name: 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane
• PubChem CID: 163375478
• Molecular Formula: C26H30BrClFN7
• Molecular Weight: 574.93 g/mol
• Exact Mass: 573.14
• IUPAC Name: 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane
• SMILES: CC.CCC1CC(Nc2c(/C(N)=N\c3cc(F)ccc3Cl)cnn3cc(Br)cc23)CC2C(CC#N)N12
• InChI: InChI=1S/C24H24BrClFN7.C2H6/c1-2-16-9-15(10-21-20(5-6-28)34(16)21)31-23-17(11-30-33-12-13(25)7-22(23)33)24(29)32-19-8-14(27)3-4-18(19)26;1-2/h3-4,7-8,11-12,15-16,20-21,31H,2,5,9-10H2,1H3,(H2,29,32);1-2H3
• InChIKey: GGJNVFMKRVCYPP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 94.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.93
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane?

The IUPAC name of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane (CID 163375478) is 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane.

What is the SMILES notation for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane?

The canonical SMILES for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane is CC.CCC1CC(Nc2c(/C(N)=N\c3cc(F)ccc3Cl)cnn3cc(Br)cc23)CC2C(CC#N)N12.

What is the InChIKey of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane?

The InChIKey is GGJNVFMKRVCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClFN7.C2H6/c1-2-16-9-15(10-21-20(5-6-28)34(16)21)31-23-17(11-30-33-12-13(25)7-22(23)33)24(29)32-19-8-14(27)3-4-18(19)26;1-2/h3-4,7-8,11-12,15-16,20-21,31H,2,5,9-10H2,1H3,(H2,29,32);1-2H3.

What are the key properties of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane?

6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane has a molecular weight of 574.93 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane is sourced from PubChem (CID 163375478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).