4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H36FN7O2 — CID 163375433

About 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375433) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375433
• Molecular Formula: C30H36FN7O2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.29
• IUPAC Name: 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1N[C@@H]1CCC(C)(N)C1(C)C
• InChI: InChI=1S/C30H36FN7O2/c1-6-17-12-24(39)21(31)13-22(17)36-28(32)20-15-35-38-16-19(18-7-8-26(40-5)34-14-18)11-23(38)27(20)37-25-9-10-30(4,33)29(25,2)3/h7-8,11-16,25,37,39H,6,9-10,33H2,1-5H3,(H2,32,36)/t25-,30?/m1/s1
• InChIKey: HSSBUKBFDCDEHW-GOWJNXQMSA-N
• XLogP: 5.17
• TPSA: 136.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375433) is 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1N[C@@H]1CCC(C)(N)C1(C)C.

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

The InChIKey is HSSBUKBFDCDEHW-GOWJNXQMSA-N. The full InChI is InChI=1S/C30H36FN7O2/c1-6-17-12-24(39)21(31)13-22(17)36-28(32)20-15-35-38-16-19(18-7-8-26(40-5)34-14-18)11-23(38)27(20)37-25-9-10-30(4,33)29(25,2)3/h7-8,11-16,25,37,39H,6,9-10,33H2,1-5H3,(H2,32,36)/t25-,30?/m1/s1.

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

4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 545.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).