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

C26H30ClFN8 — CID 163375931

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375931) has the molecular formula C26H30ClFN8 and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375931
• Molecular Formula: C26H30ClFN8
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.23
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: Cn1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C26H30ClFN8/c1-25(2)22(7-8-26(25,3)30)34-23-18(24(29)33-20-10-17(28)5-6-19(20)27)12-32-36-14-15(9-21(23)36)16-11-31-35(4)13-16/h5-6,9-14,22,34H,7-8,30H2,1-4H3,(H2,29,33)/t22-,26+/m1/s1
• InChIKey: HMRUSZLGULZSTN-GJZUVCINSA-N
• XLogP: 4.88
• TPSA: 111.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
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-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375931) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-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-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cn1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

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

The InChIKey is HMRUSZLGULZSTN-GJZUVCINSA-N. The full InChI is InChI=1S/C26H30ClFN8/c1-25(2)22(7-8-26(25,3)30)34-23-18(24(29)33-20-10-17(28)5-6-19(20)27)12-32-36-14-15(9-21(23)36)16-11-31-35(4)13-16/h5-6,9-14,22,34H,7-8,30H2,1-4H3,(H2,29,33)/t22-,26+/m1/s1.

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 509.03 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).