(3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C22H17F4N5O2 — CID 89418460

About (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89418460) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89418460
• Molecular Formula: C22H17F4N5O2
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.13
• IUPAC Name: (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [H]/N=C/C(=C\N)[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F
• InChI: InChI=1S/C22H17F4N5O2/c23-17-6-5-14(7-12(17)8-27)30-20(32)18-15-3-1-2-4-16(15)21(33)31(11-22(24,25)26)19(18)13(9-28)10-29/h1-7,9-10,18-19,28H,11,29H2,(H,30,32)/b13-10+,28-9+/t18-,19+/m1/s1
• InChIKey: LRGWLMQBJYIYNU-BWWPEBGRSA-N
• XLogP: 3.30
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 89418460) is (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(=C\N)[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(F)(F)F.

What is the InChIKey of (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is LRGWLMQBJYIYNU-BWWPEBGRSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c23-17-6-5-14(7-12(17)8-27)30-20(32)18-15-3-1-2-4-16(15)21(33)31(11-22(24,25)26)19(18)13(9-28)10-29/h1-7,9-10,18-19,28H,11,29H2,(H,30,32)/b13-10+,28-9+/t18-,19+/m1/s1.

What are the key properties of (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-4-fluorophenyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89418460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).