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

C28H35FN8O — CID 167079340

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 167079340) has the molecular formula C28H35FN8O and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 167079340
• Molecular Formula: C28H35FN8O
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.29
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
• InChI: InChI=1S/C28H35FN8O/c1-6-16-10-23(38)20(29)11-21(16)34-26(30)19-13-33-37-15-17(18-12-32-36(5)14-18)9-22(37)25(19)35-24-7-8-28(4,31)27(24,2)3/h9-15,24,35,38H,6-8,31H2,1-5H3,(H2,30,34)/t24-,28+/m1/s1
• InChIKey: DCYJSBBEISMDFY-YWEHKCAJSA-N
• XLogP: 4.50
• TPSA: 131.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.50
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,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 167079340) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnn(C)c3)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.

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

The InChIKey is DCYJSBBEISMDFY-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H35FN8O/c1-6-16-10-23(38)20(29)11-21(16)34-26(30)19-13-33-37-15-17(18-12-32-36(5)14-18)9-22(37)25(19)35-24-7-8-28(4,31)27(24,2)3/h9-15,24,35,38H,6-8,31H2,1-5H3,(H2,30,34)/t24-,28+/m1/s1.

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 518.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 167079340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).