4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide

C27H27F3N8O2 — CID 171822956

About 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide

4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171822956) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171822956
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CN(CCCC=O)N(Cc1nc2cc(C(F)(F)F)ccc2n1C)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C27H27F3N8O2/c1-35(10-4-5-11-39)38(15-23-33-21-13-17(27(28,29)30)7-9-22(21)36(23)2)26(40)16-6-8-20-18(12-16)24-19(25(31)34-20)14-32-37(24)3/h6-9,11-14H,4-5,10,15H2,1-3H3,(H2,31,34)
• InChIKey: PQWZRGRFFBTHSK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171822956) is 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide.

What is the SMILES notation for 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The canonical SMILES for 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide is CN(CCCC=O)N(Cc1nc2cc(C(F)(F)F)ccc2n1C)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The InChIKey is PQWZRGRFFBTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-35(10-4-5-11-39)38(15-23-33-21-13-17(27(28,29)30)7-9-22(21)36(23)2)26(40)16-6-8-20-18(12-16)24-19(25(31)34-20)14-32-37(24)3/h6-9,11-14H,4-5,10,15H2,1-3H3,(H2,31,34).

What are the key properties of 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide?

4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 552.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N',1-dimethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-N'-(4-oxobutyl)pyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171822956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).