3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

C28H25F3N6O2 — CID 144926616

About 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide

3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (PubChem CID 144926616) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• PubChem CID: 144926616
• Molecular Formula: C28H25F3N6O2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.20
• IUPAC Name: 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
• SMILES: C=CCNc1c(C(=O)NC(C)c2cc3cccc(C#CC(F)(F)F)c3c(=O)n2-c2ccccc2)c(N)nn1C
• InChI: InChI=1S/C28H25F3N6O2/c1-4-15-33-25-23(24(32)35-36(25)3)26(38)34-17(2)21-16-19-10-8-9-18(13-14-28(29,30)31)22(19)27(39)37(21)20-11-6-5-7-12-20/h4-12,16-17,33H,1,15H2,2-3H3,(H2,32,35)(H,34,38)
• InChIKey: AZEJOLUNQFQKFS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 106.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide (CID 144926616) is 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is C=CCNc1c(C(=O)NC(C)c2cc3cccc(C#CC(F)(F)F)c3c(=O)n2-c2ccccc2)c(N)nn1C.

What is the InChIKey of 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

The InChIKey is AZEJOLUNQFQKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-4-15-33-25-23(24(32)35-36(25)3)26(38)34-17(2)21-16-19-10-8-9-18(13-14-28(29,30)31)22(19)27(39)37(21)20-11-6-5-7-12-20/h4-12,16-17,33H,1,15H2,2-3H3,(H2,32,35)(H,34,38).

What are the key properties of 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide?

3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 144926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).