4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

C25H22F4N8O2 — CID 171823668

About 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823668) has the molecular formula C25H22F4N8O2 and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171823668
• Molecular Formula: C25H22F4N8O2
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.18
• IUPAC Name: 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CN(C(=O)C12CC(C1)C2)N(Cc1ccc(C(F)(F)F)nn1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12
• InChI: InChI=1S/C25H22F4N8O2/c1-35-20-15-5-14(17(26)6-18(15)32-21(30)16(20)10-31-35)22(38)37(36(2)23(39)24-7-12(8-24)9-24)11-13-3-4-19(34-33-13)25(27,28)29/h3-6,10,12H,7-9,11H2,1-2H3,(H2,30,32)
• InChIKey: ISDVVNYSWIPHEH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823668) is 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is CN(C(=O)C12CC(C1)C2)N(Cc1ccc(C(F)(F)F)nn1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12.

What is the InChIKey of 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is ISDVVNYSWIPHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O2/c1-35-20-15-5-14(17(26)6-18(15)32-21(30)16(20)10-31-35)22(38)37(36(2)23(39)24-7-12(8-24)9-24)11-13-3-4-19(34-33-13)25(27,28)29/h3-6,10,12H,7-9,11H2,1-2H3,(H2,30,32).

What are the key properties of 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 542.50 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-(bicyclo[1.1.1]pentane-1-carbonyl)-7-fluoro-N',1-dimethyl-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).