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

C30H22FN7O3 — CID 121259501

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

2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259501) has the molecular formula C30H22FN7O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259501
• Molecular Formula: C30H22FN7O3
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccc(F)cc1
• InChI: InChI=1S/C30H22FN7O3/c1-17(35-30(40)25-28(32)36-38-14-4-13-33-29(25)38)27-24(20-9-11-21(31)12-10-20)26(39)23-19(5-3-6-22(23)41-27)8-7-18-15-34-37(2)16-18/h3-6,9-17H,1-2H3,(H2,32,36)(H,35,40)/t17-/m0/s1
• InChIKey: YXJYTLJFXHTIOW-KRWDZBQOSA-N
• XLogP: 3.85
• TPSA: 133.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	3.85
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-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259501) is 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccc(F)cc1.

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

The InChIKey is YXJYTLJFXHTIOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H22FN7O3/c1-17(35-30(40)25-28(32)36-38-14-4-13-33-29(25)38)27-24(20-9-11-21(31)12-10-20)26(39)23-19(5-3-6-22(23)41-27)8-7-18-15-34-37(2)16-18/h3-6,9-17H,1-2H3,(H2,32,36)(H,35,40)/t17-/m0/s1.

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

2-amino-N-[(1S)-1-[3-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 3.85, 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-(4-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxochromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).