4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C21H15F7N6O — CID 175487814

About 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 175487814) has the molecular formula C21H15F7N6O and a molecular weight of 500.38 g/mol. Its IUPAC name is 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 175487814
• Molecular Formula: C21H15F7N6O
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.12
• IUPAC Name: 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: Cn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C(F)(F)F)cn4)C(F)C(F)F)cc3c21
• InChI: InChI=1S/C21H15F7N6O/c1-33-16-12-4-11(14(22)5-15(12)32-19(29)13(16)7-31-33)20(35)34(18(25)17(23)24)8-10-3-2-9(6-30-10)21(26,27)28/h2-7,17-18H,8H2,1H3,(H2,29,32)
• InChIKey: PWPKHLPRDHQIFH-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 175487814) is 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C(F)(F)F)cn4)C(F)C(F)F)cc3c21.

What is the InChIKey of 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is PWPKHLPRDHQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N6O/c1-33-16-12-4-11(14(22)5-15(12)32-19(29)13(16)7-31-33)20(35)34(18(25)17(23)24)8-10-3-2-9(6-30-10)21(26,27)28/h2-7,17-18H,8H2,1H3,(H2,29,32).

What are the key properties of 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 500.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-fluoro-1-methyl-N-(1,2,2-trifluoroethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 175487814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).