4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H30F2N6O2 — CID 163375540

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375540) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375540
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1N[C@@H]1CC[C@H](N)C1
• InChI: InChI=1S/C28H30F2N6O2/c1-3-15-8-26(38)22(30)11-23(15)35-28(32)20-12-33-36-13-16(19-10-21(29)25(37)6-14(19)2)7-24(36)27(20)34-18-5-4-17(31)9-18/h6-8,10-13,17-18,34,37-38H,3-5,9,31H2,1-2H3,(H2,32,35)/t17-,18+/m0/s1
• InChIKey: QLAIOHLUOBXWJV-ZWKOTPCHSA-N
• XLogP: 4.89
• TPSA: 134.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375540) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1N[C@@H]1CC[C@H](N)C1.

What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is QLAIOHLUOBXWJV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-3-15-8-26(38)22(30)11-23(15)35-28(32)20-12-33-36-13-16(19-10-21(29)25(37)6-14(19)2)7-24(36)27(20)34-18-5-4-17(31)9-18/h6-8,10-13,17-18,34,37-38H,3-5,9,31H2,1-2H3,(H2,32,35)/t17-,18+/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 520.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).