5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine

C65H47F11N10O8 — CID 158012558

About 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine

5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine (PubChem CID 158012558) has the molecular formula C65H47F11N10O8 and a molecular weight of 1305.13 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine.

Molecular Properties

• Compound Name: 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine
• PubChem CID: 158012558
• Molecular Formula: C65H47F11N10O8
• Molecular Weight: 1305.13 g/mol
• Exact Mass: 1304.34
• IUPAC Name: 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine
• SMILES: FC(F)(F)C/N=C/c1cccnc1.N#Cc1cc(N)ccc1F.N#Cc1cc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@H]2c2cccnc2)ccc1F.O=C(O)[C@@H]1c2ccccc2C(=O)N(CC(F)(F)F)[C@H]1c1cccnc1.O=C1Cc2ccccc2C(=O)O1
• InChI: InChI=1S/C24H16F4N4O2.C17H13F3N2O3.C9H6O3.C8H7F3N2.C7H5FN2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14;18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23;10-8-5-6-3-1-2-4-7(6)9(11)12-8;9-8(10,11)6-13-5-7-2-1-3-12-4-7;8-7-2-1-6(10)3-5(7)4-9/h1-10,12,20-21H,13H2,(H,31,33);1-8,13-14H,9H2,(H,24,25);1-4H,5H2;1-5H,6H2;1-3H,10H2/b;;;13-5+;/t20-,21+;13-,14+;;;/m11.../s1
• InChIKey: FFBLHWJDKTYROV-KTKFJZPCSA-N
• XLogP: 11.85
• TPSA: 275.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.13
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine?

The IUPAC name of 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine (CID 158012558) is 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine.

What is the SMILES notation for 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine?

The canonical SMILES for 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine is FC(F)(F)C/N=C/c1cccnc1.N#Cc1cc(N)ccc1F.N#Cc1cc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@H]2c2cccnc2)ccc1F.O=C(O)[C@@H]1c2ccccc2C(=O)N(CC(F)(F)F)[C@H]1c1cccnc1.O=C1Cc2ccccc2C(=O)O1.

What is the InChIKey of 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine?

The InChIKey is FFBLHWJDKTYROV-KTKFJZPCSA-N. The full InChI is InChI=1S/C24H16F4N4O2.C17H13F3N2O3.C9H6O3.C8H7F3N2.C7H5FN2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14;18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23;10-8-5-6-3-1-2-4-7(6)9(11)12-8;9-8(10,11)6-13-5-7-2-1-3-12-4-7;8-7-2-1-6(10)3-5(7)4-9/h1-10,12,20-21H,13H2,(H,31,33);1-8,13-14H,9H2,(H,24,25);1-4H,5H2;1-5H,6H2;1-3H,10H2/b;;;13-5+;/t20-,21+;13-,14+;;;/m11.../s1.

What are the key properties of 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine?

5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine has a molecular weight of 1305.13 g/mol, XLogP of 11.85, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine is sourced from PubChem (CID 158012558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).