2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H24FN9O — CID 145057176

About 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145057176) has the molecular formula C29H24FN9O and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145057176
• Molecular Formula: C29H24FN9O
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1NCC=C2)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1
• InChI: InChI=1S/C29H24FN9O/c1-17(34-29(40)23-27(31)37-39-13-5-12-32-28(23)39)24-26(20-7-3-8-21(30)14-20)36-25-19(6-4-9-22(25)35-24)11-10-18-15-33-38(2)16-18/h3-9,13-17,32H,12H2,1-2H3,(H2,31,37)(H,34,40)
• InChIKey: UKISNXRJMZDLMP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145057176) is 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1NCC=C2)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1.

What is the InChIKey of 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is UKISNXRJMZDLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN9O/c1-17(34-29(40)23-27(31)37-39-13-5-12-32-28(23)39)24-26(20-7-3-8-21(30)14-20)36-25-19(6-4-9-22(25)35-24)11-10-18-15-33-38(2)16-18/h3-9,13-17,32H,12H2,1-2H3,(H2,31,37)(H,34,40).

What are the key properties of 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145057176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).