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

C30H23FN8O — CID 121259131

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

2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259131) has the molecular formula C30H23FN8O and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259131
• Molecular Formula: C30H23FN8O
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1cccc(F)c1
• InChI: InChI=1S/C30H23FN8O/c1-18(35-30(40)26-28(32)37-39-13-5-12-33-29(26)39)27-24(21-7-3-8-22(31)14-21)15-23-20(6-4-9-25(23)36-27)11-10-19-16-34-38(2)17-19/h3-9,12-18H,1-2H3,(H2,32,37)(H,35,40)/t18-/m1/s1
• InChIKey: LAPXICZLHBNIBR-GOSISDBHSA-N
• XLogP: 4.29
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259131) is 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1cccc(F)c1.

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

The InChIKey is LAPXICZLHBNIBR-GOSISDBHSA-N. The full InChI is InChI=1S/C30H23FN8O/c1-18(35-30(40)26-28(32)37-39-13-5-12-33-29(26)39)27-24(21-7-3-8-22(31)14-21)15-23-20(6-4-9-25(23)36-27)11-10-19-16-34-38(2)17-19/h3-9,12-18H,1-2H3,(H2,32,37)(H,35,40)/t18-/m1/s1.

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

2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).