4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C28H24FN7O — CID 172555312

About 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555312) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 172555312
• Molecular Formula: C28H24FN7O
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.20
• IUPAC Name: 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: Cn1cc(C#Cc2ccc(CN(C(=O)c3cc4c(cc3F)nc(N)c3cnn(C)c34)C3CC3)cc2)cn1
• InChI: InChI=1S/C28H24FN7O/c1-34-15-19(13-31-34)8-5-17-3-6-18(7-4-17)16-36(20-9-10-20)28(37)21-11-22-25(12-24(21)29)33-27(30)23-14-32-35(2)26(22)23/h3-4,6-7,11-15,20H,9-10,16H2,1-2H3,(H2,30,33)
• InChIKey: CWUGHBCBDQWHOY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 94.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555312) is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1cc(C#Cc2ccc(CN(C(=O)c3cc4c(cc3F)nc(N)c3cnn(C)c34)C3CC3)cc2)cn1.

What is the InChIKey of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is CWUGHBCBDQWHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-34-15-19(13-31-34)8-5-17-3-6-18(7-4-17)16-36(20-9-10-20)28(37)21-11-22-25(12-24(21)29)33-27(30)23-14-32-35(2)26(22)23/h3-4,6-7,11-15,20H,9-10,16H2,1-2H3,(H2,30,33).

What are the key properties of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[4-[2-(1-methylpyrazol-4-yl)ethynyl]phenyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).