4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid

C29H33ClFN7O3 — CID 175739637

About 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid (PubChem CID 175739637) has the molecular formula C29H33ClFN7O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
• PubChem CID: 175739637
• Molecular Formula: C29H33ClFN7O3
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.23
• IUPAC Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid
• SMILES: CCc1cnc(OC)cc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.O=CO
• InChI: InChI=1S/C28H31ClFN7O.CH2O2/c1-3-16-13-33-26(38-2)12-21(16)17-10-25-27(35-20-7-5-19(31)6-8-20)22(14-34-37(25)15-17)28(32)36-24-11-18(30)4-9-23(24)29;2-1-3/h4,9-15,19-20,35H,3,5-8,31H2,1-2H3,(H2,32,36);1H,(H,2,3)
• InChIKey: KAVCCRFQYUYJJZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 153.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid (CID 175739637) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid.

What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid is CCc1cnc(OC)cc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.O=CO.

What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

The InChIKey is KAVCCRFQYUYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O.CH2O2/c1-3-16-13-33-26(38-2)12-21(16)17-10-25-27(35-20-7-5-19(31)6-8-20)22(14-34-37(25)15-17)28(32)36-24-11-18(30)4-9-23(24)29;2-1-3/h4,9-15,19-20,35H,3,5-8,31H2,1-2H3,(H2,32,36);1H,(H,2,3).

What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid?

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid has a molecular weight of 582.08 g/mol, XLogP of 5.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(5-ethyl-2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide;formic acid is sourced from PubChem (CID 175739637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).