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

C29H22FN9O — CID 121259486

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

2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259486) has the molecular formula C29H22FN9O and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259486
• Molecular Formula: C29H22FN9O
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1
• InChI: InChI=1S/C29H22FN9O/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/h3-9,12-17H,1-2H3,(H2,31,37)(H,34,40)/t17-/m0/s1
• InChIKey: LVXKUXIGCORXJE-KRWDZBQOSA-N
• XLogP: 3.69
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259486) is 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1.

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

The InChIKey is LVXKUXIGCORXJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22FN9O/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/h3-9,12-17H,1-2H3,(H2,31,37)(H,34,40)/t17-/m0/s1.

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

2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).