5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine

C19H18ClF3N6S — CID 135246404

About 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine

5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine (PubChem CID 135246404) has the molecular formula C19H18ClF3N6S and a molecular weight of 454.91 g/mol. Its IUPAC name is 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine.

Molecular Properties

• Compound Name: 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine
• PubChem CID: 135246404
• Molecular Formula: C19H18ClF3N6S
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.10
• IUPAC Name: 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine
• SMILES: CCSc1cc(-c2cccc(Cl)n2)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C
• InChI: InChI=1S/C19H18ClF3N6S/c1-3-30-13-7-10(11-5-4-6-15(20)27-11)9-26-16(13)18-28-12(17(25)29(18)2)8-14(24)19(21,22)23/h4-9H,3,24-25H2,1-2H3/b14-8-
• InChIKey: XQEWGNMWNOGXGM-ZSOIEALJSA-N
• XLogP: 4.75
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine?

The IUPAC name of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine (CID 135246404) is 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine.

What is the SMILES notation for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine?

The canonical SMILES for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine is CCSc1cc(-c2cccc(Cl)n2)cnc1-c1nc(/C=C(\N)C(F)(F)F)c(N)n1C.

What is the InChIKey of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine?

The InChIKey is XQEWGNMWNOGXGM-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H18ClF3N6S/c1-3-30-13-7-10(11-5-4-6-15(20)27-11)9-26-16(13)18-28-12(17(25)29(18)2)8-14(24)19(21,22)23/h4-9H,3,24-25H2,1-2H3/b14-8-.

What are the key properties of 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine?

5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine has a molecular weight of 454.91 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-[5-(6-chloro-2-pyridinyl)-3-ethylsulfanyl-2-pyridinyl]-3-methylimidazol-4-amine is sourced from PubChem (CID 135246404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).