cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate

C25H24F3N7O3 — CID 171823365

About cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate

cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate (PubChem CID 171823365) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate
• PubChem CID: 171823365
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate
• SMILES: CN(C(=O)OC1CCC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
• InChI: InChI=1S/C25H24F3N7O3/c1-33-21-18-10-14(6-9-20(18)32-22(29)19(21)12-31-33)23(36)35(34(2)24(37)38-17-4-3-5-17)13-16-8-7-15(11-30-16)25(26,27)28/h6-12,17H,3-5,13H2,1-2H3,(H2,29,32)
• InChIKey: MIZSEPQZAGGOEC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	4.30
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 cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate?

The IUPAC name of cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate (CID 171823365) is cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate.

What is the SMILES notation for cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate?

The canonical SMILES for cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate is CN(C(=O)OC1CCC1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.

What is the InChIKey of cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate?

The InChIKey is MIZSEPQZAGGOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-33-21-18-10-14(6-9-20(18)32-22(29)19(21)12-31-33)23(36)35(34(2)24(37)38-17-4-3-5-17)13-16-8-7-15(11-30-16)25(26,27)28/h6-12,17H,3-5,13H2,1-2H3,(H2,29,32).

What are the key properties of cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate?

cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate has a molecular weight of 527.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(4-amino-1-methylpyrazolo[4,5-c]quinoline-8-carbonyl)-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-N-methylcarbamate is sourced from PubChem (CID 171823365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).