4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C22H18ClF3N6O2 — CID 171485958

About 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171485958) has the molecular formula C22H18ClF3N6O2 and a molecular weight of 490.87 g/mol. Its IUPAC name is 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 171485958
• Molecular Formula: C22H18ClF3N6O2
• Molecular Weight: 490.87 g/mol
• Exact Mass: 490.11
• IUPAC Name: 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: Cn1ncc2c(N)nc3ccc(C(=O)N(Cc4ccc(C(F)(F)F)nc4)OC/C=C/Cl)cc3c21
• InChI: InChI=1S/C22H18ClF3N6O2/c1-31-19-15-9-14(4-5-17(15)30-20(27)16(19)11-29-31)21(33)32(34-8-2-7-23)12-13-3-6-18(28-10-13)22(24,25)26/h2-7,9-11H,8,12H2,1H3,(H2,27,30)/b7-2+
• InChIKey: VJNKIEYLCOLMRN-FARCUNLSSA-N
• XLogP: 4.44
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.87
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 171485958) is 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3ccc(C(=O)N(Cc4ccc(C(F)(F)F)nc4)OC/C=C/Cl)cc3c21.

What is the InChIKey of 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is VJNKIEYLCOLMRN-FARCUNLSSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2/c1-31-19-15-9-14(4-5-17(15)30-20(27)16(19)11-29-31)21(33)32(34-8-2-7-23)12-13-3-6-18(28-10-13)22(24,25)26/h2-7,9-11H,8,12H2,1H3,(H2,27,30)/b7-2+.

What are the key properties of 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 490.87 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171485958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).