4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

C25H20F3N9O2 — CID 171822952

About 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide

4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171822952) has the molecular formula C25H20F3N9O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

• Compound Name: 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• PubChem CID: 171822952
• Molecular Formula: C25H20F3N9O2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
• SMILES: CN(C(=O)c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C25H20F3N9O2/c1-35-20-17-10-14(4-7-19(17)34-21(29)18(20)12-33-35)23(38)37(36(2)24(39)22-30-8-3-9-31-22)13-16-6-5-15(11-32-16)25(26,27)28/h3-12H,13H2,1-2H3,(H2,29,34)
• InChIKey: BDIDSSONIKQZTK-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 136.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide?

The IUPAC name of 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171822952) is 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide.

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

The canonical SMILES for 4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is CN(C(=O)c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

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

The InChIKey is BDIDSSONIKQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O2/c1-35-20-17-10-14(4-7-19(17)34-21(29)18(20)12-33-35)23(38)37(36(2)24(39)22-30-8-3-9-31-22)13-16-6-5-15(11-32-16)25(26,27)28/h3-12H,13H2,1-2H3,(H2,29,34).

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

4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 535.49 g/mol, XLogP of 3.24, 4 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'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171822952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).