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

C26H25ClF2N6O — CID 163374902

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

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374902) has the molecular formula C26H25ClF2N6O and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374902
• Molecular Formula: C26H25ClF2N6O
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: N/C(=N\c1ccccc1Cl)c1cnn2cc(-c3cccc(OC(F)F)c3)cc2c1N[C@@H]1CC[C@H](N)C1
• InChI: InChI=1S/C26H25ClF2N6O/c27-21-6-1-2-7-22(21)34-25(31)20-13-32-35-14-16(15-4-3-5-19(10-15)36-26(28)29)11-23(35)24(20)33-18-9-8-17(30)12-18/h1-7,10-11,13-14,17-18,26,33H,8-9,12,30H2,(H2,31,34)/t17-,18+/m0/s1
• InChIKey: GXYDODFWYUOCJO-ZWKOTPCHSA-N
• XLogP: 5.58
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.58
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]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374902) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1ccccc1Cl)c1cnn2cc(-c3cccc(OC(F)F)c3)cc2c1N[C@@H]1CC[C@H](N)C1.

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

The InChIKey is GXYDODFWYUOCJO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H25ClF2N6O/c27-21-6-1-2-7-22(21)34-25(31)20-13-32-35-14-16(15-4-3-5-19(10-15)36-26(28)29)11-23(35)24(20)33-18-9-8-17(30)12-18/h1-7,10-11,13-14,17-18,26,33H,8-9,12,30H2,(H2,31,34)/t17-,18+/m0/s1.

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

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 510.98 g/mol, XLogP of 5.58, 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]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).