(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

C25H15F4N5O2 — CID 168786363

About (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 168786363) has the molecular formula C25H15F4N5O2 and a molecular weight of 493.42 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 168786363
• Molecular Formula: C25H15F4N5O2
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.12
• IUPAC Name: (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [C-]#[N+]c1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1
• InChI: InChI=1S/C25H15F4N5O2/c1-31-20-9-6-14(12-32-20)22-21(23(35)33-16-7-8-19(26)15(10-16)11-30)17-4-2-3-5-18(17)24(36)34(22)13-25(27,28)29/h2-10,12,21-22H,13H2,(H,33,35)/t21-,22+/m0/s1
• InChIKey: MQJQNUMWSCKJRH-FCHUYYIVSA-N
• XLogP: 5.12
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 168786363) is (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is [C-]#[N+]c1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(F)(F)F)cn1.

What is the InChIKey of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MQJQNUMWSCKJRH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H15F4N5O2/c1-31-20-9-6-14(12-32-20)22-21(23(35)33-16-7-8-19(26)15(10-16)11-30)17-4-2-3-5-18(17)24(36)34(22)13-25(27,28)29/h2-10,12,21-22H,13H2,(H,33,35)/t21-,22+/m0/s1.

What are the key properties of (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-(3-cyano-4-fluorophenyl)-3-(6-isocyano-3-pyridinyl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 168786363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).