4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C31H37FN6O — CID 163375387

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

4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375387) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375387
• Molecular Formula: C31H37FN6O
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.30
• IUPAC Name: 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1ccccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1NC1CC[C@](C)(N)C1(C)C
• InChI: InChI=1S/C31H37FN6O/c1-6-19-9-7-8-10-24(19)36-29(33)22-16-35-38-17-20(21-15-23(32)26(39)13-18(21)2)14-25(38)28(22)37-27-11-12-31(5,34)30(27,3)4/h7-10,13-17,27,37,39H,6,11-12,34H2,1-5H3,(H2,33,36)/t27?,31-/m0/s1
• InChIKey: RHCALMHABKFUBP-BDTAHNRFSA-N
• XLogP: 6.07
• TPSA: 113.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
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-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375387) is 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1ccccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1NC1CC[C@](C)(N)C1(C)C.

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

The InChIKey is RHCALMHABKFUBP-BDTAHNRFSA-N. The full InChI is InChI=1S/C31H37FN6O/c1-6-19-9-7-8-10-24(19)36-29(33)22-16-35-38-17-20(21-15-23(32)26(39)13-18(21)2)14-25(38)28(22)37-27-11-12-31(5,34)30(27,3)4/h7-10,13-17,27,37,39H,6,11-12,34H2,1-5H3,(H2,33,36)/t27?,31-/m0/s1.

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

4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 528.68 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).