2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C27H20F3N6O2+ — CID 148500878

About 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148500878) has the molecular formula C27H20F3N6O2+ and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148500878
• Molecular Formula: C27H20F3N6O2+
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H19F3N6O2/c1-16(33-25(37)22-23(31)34-35-14-6-13-32-24(22)35)20-15-18-8-5-7-17(11-12-27(28,29)30)21(18)26(38)36(20)19-9-3-2-4-10-19/h2-10,13-16H,1H3,(H3,31,33,34,37)/p+1
• InChIKey: PGIPFHQDHQAVME-UHFFFAOYSA-O
• XLogP: 3.44
• TPSA: 109.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148500878) is 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is PGIPFHQDHQAVME-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19F3N6O2/c1-16(33-25(37)22-23(31)34-35-14-6-13-32-24(22)35)20-15-18-8-5-7-17(11-12-27(28,29)30)21(18)26(38)36(20)19-9-3-2-4-10-19/h2-10,13-16H,1H3,(H3,31,33,34,37)/p+1.

What are the key properties of 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148500878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).