4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H24Cl2F2N6O — CID 163375196

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375196) has the molecular formula C26H24Cl2F2N6O and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375196
• Molecular Formula: C26H24Cl2F2N6O
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.14
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: N/C(=N\c1ccccc1Cl)c1cnn2cc(-c3ccc(OC(F)F)cc3Cl)cc2c1N[C@@H]1CC[C@H](N)C1
• InChI: InChI=1S/C26H24Cl2F2N6O/c27-20-3-1-2-4-22(20)35-25(32)19-12-33-36-13-14(18-8-7-17(11-21(18)28)37-26(29)30)9-23(36)24(19)34-16-6-5-15(31)10-16/h1-4,7-9,11-13,15-16,26,34H,5-6,10,31H2,(H2,32,35)/t15-,16+/m0/s1
• InChIKey: HPHAZCCCZXJDHL-JKSUJKDBSA-N
• XLogP: 6.24
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	6.24
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 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375196) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1ccccc1Cl)c1cnn2cc(-c3ccc(OC(F)F)cc3Cl)cc2c1N[C@@H]1CC[C@H](N)C1.

What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is HPHAZCCCZXJDHL-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H24Cl2F2N6O/c27-20-3-1-2-4-22(20)35-25(32)19-12-33-36-13-14(18-8-7-17(11-21(18)28)37-26(29)30)9-23(36)24(19)34-16-6-5-15(31)10-16/h1-4,7-9,11-13,15-16,26,34H,5-6,10,31H2,(H2,32,35)/t15-,16+/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 545.42 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-6-[2-chloro-4-(difluoromethoxy)phenyl]-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).