5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

C17H13F6N3S — CID 177189572

About 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (PubChem CID 177189572) has the molecular formula C17H13F6N3S and a molecular weight of 405.37 g/mol. Its IUPAC name is 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
• PubChem CID: 177189572
• Molecular Formula: C17H13F6N3S
• Molecular Weight: 405.37 g/mol
• Exact Mass: 405.07
• IUPAC Name: 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
• SMILES: CCN(Sc1cncc(C#N)c1)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F6N3S/c1-2-26(27-14-7-11(8-24)9-25-10-14)15(17(21,22)23)12-3-5-13(6-4-12)16(18,19)20/h3-7,9-10,15H,2H2,1H3/t15-/m1/s1
• InChIKey: JVPPNFVMBJIRDR-OAHLLOKOSA-N
• XLogP: 5.60
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?

The IUPAC name of 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (CID 177189572) is 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?

The canonical SMILES for 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is CCN(Sc1cncc(C#N)c1)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F.

What is the InChIKey of 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?

The InChIKey is JVPPNFVMBJIRDR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13F6N3S/c1-2-26(27-14-7-11(8-24)9-25-10-14)15(17(21,22)23)12-3-5-13(6-4-12)16(18,19)20/h3-7,9-10,15H,2H2,1H3/t15-/m1/s1.

What are the key properties of 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?

5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile has a molecular weight of 405.37 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 177189572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).