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

C29H32F2N6O2 — CID 163375019

About 4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-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]methylamino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375019) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-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]methylamino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375019
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-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)cc2c1NC[C@@H]1CC[C@H](N)C1
• InChI: InChI=1S/C29H32F2N6O2/c1-3-17-9-27(39)23(31)11-24(17)36-29(33)21-13-35-37-14-18(20-10-22(30)26(38)6-15(20)2)8-25(37)28(21)34-12-16-4-5-19(32)7-16/h6,8-11,13-14,16,19,34,38-39H,3-5,7,12,32H2,1-2H3,(H2,33,36)/t16-,19+/m1/s1
• InChIKey: RSYMMXKONFUPBN-APWZRJJASA-N
• XLogP: 5.14
• TPSA: 134.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.14
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]methylamino]-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]methylamino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375019) is 4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-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]methylamino]-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]methylamino]-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)cc2c1NC[C@@H]1CC[C@H](N)C1.

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

The InChIKey is RSYMMXKONFUPBN-APWZRJJASA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-3-17-9-27(39)23(31)11-24(17)36-29(33)21-13-35-37-14-18(20-10-22(30)26(38)6-15(20)2)8-25(37)28(21)34-12-16-4-5-19(32)7-16/h6,8-11,13-14,16,19,34,38-39H,3-5,7,12,32H2,1-2H3,(H2,33,36)/t16-,19+/m1/s1.

What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-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]methylamino]-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 534.61 g/mol, XLogP of 5.14, 7 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]methylamino]-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 163375019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).