N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide

C21H20F3N7O2 — CID 89449561

About N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide

N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 89449561) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 89449561
• Molecular Formula: C21H20F3N7O2
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.16
• IUPAC Name: N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide
• SMILES: N#CCC(C1CCCC1)n1cc(-c2c(NC=O)cnn3cc(NC(=O)C(F)(F)F)cc23)cn1
• InChI: InChI=1S/C21H20F3N7O2/c22-21(23,24)20(33)29-15-7-18-19(16(26-12-32)9-28-31(18)11-15)14-8-27-30(10-14)17(5-6-25)13-3-1-2-4-13/h7-13,17H,1-5H2,(H,26,32)(H,29,33)
• InChIKey: NIIAOZSVMHHHDT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide (CID 89449561) is N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide is N#CCC(C1CCCC1)n1cc(-c2c(NC=O)cnn3cc(NC(=O)C(F)(F)F)cc23)cn1.

What is the InChIKey of N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide?

The InChIKey is NIIAOZSVMHHHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c22-21(23,24)20(33)29-15-7-18-19(16(26-12-32)9-28-31(18)11-15)14-8-27-30(10-14)17(5-6-25)13-3-1-2-4-13/h7-13,17H,1-5H2,(H,26,32)(H,29,33).

What are the key properties of N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide?

N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 459.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-3-formamidopyrrolo[1,2-b]pyridazin-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).