1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C26H27F3N4O — CID 143751128

About 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 143751128) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
• PubChem CID: 143751128
• Molecular Formula: C26H27F3N4O
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.21
• IUPAC Name: 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
• SMILES: [H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1NCCN1CCC[C@@H]1C
• InChI: InChI=1S/C26H27F3N4O/c1-18-3-2-12-32(18)14-11-31-24-9-8-23(15-21(24)17-30)33-13-10-20(16-25(33)34)19-4-6-22(7-5-19)26(27,28)29/h4-10,13,15-18,30-31H,2-3,11-12,14H2,1H3/b30-17+/t18-/m0/s1
• InChIKey: JJZDQWJRJRSABW-UGGDBLJYSA-N
• XLogP: 5.42
• TPSA: 61.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?

The IUPAC name of 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 143751128) is 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

What is the SMILES notation for 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?

The canonical SMILES for 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is [H]/N=C/c1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1NCCN1CCC[C@@H]1C.

What is the InChIKey of 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?

The InChIKey is JJZDQWJRJRSABW-UGGDBLJYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-18-3-2-12-32(18)14-11-31-24-9-8-23(15-21(24)17-30)33-13-10-20(16-25(33)34)19-4-6-22(7-5-19)26(27,28)29/h4-10,13,15-18,30-31H,2-3,11-12,14H2,1H3/b30-17+/t18-/m0/s1.

What are the key properties of 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?

1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 468.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methanimidoyl-4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethylamino]phenyl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 143751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).