4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

C18H14F6N6O2S2 — CID 162575625

About 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine

4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (PubChem CID 162575625) has the molecular formula C18H14F6N6O2S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.

Molecular Properties

• Compound Name: 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
• PubChem CID: 162575625
• Molecular Formula: C18H14F6N6O2S2
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.05
• IUPAC Name: 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine
• SMILES: CCS(=O)(=O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1
• InChI: InChI=1S/C18H14F6N6O2S2/c1-2-34(31,32)12-5-10(26-4-3-13(25)17(19,20)21)7-27-16(12)11-8-30-9-28-15(6-14(30)29-11)33-18(22,23)24/h3-9H,2,25H2,1H3/b13-3?,26-4+
• InChIKey: LPEWGWAGINFYSB-ZLDLEPITSA-N
• XLogP: 4.30
• TPSA: 115.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?

The IUPAC name of 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine (CID 162575625) is 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine.

What is the SMILES notation for 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?

The canonical SMILES for 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is CCS(=O)(=O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.

What is the InChIKey of 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?

The InChIKey is LPEWGWAGINFYSB-ZLDLEPITSA-N. The full InChI is InChI=1S/C18H14F6N6O2S2/c1-2-34(31,32)12-5-10(26-4-3-13(25)17(19,20)21)7-27-16(12)11-8-30-9-28-15(6-14(30)29-11)33-18(22,23)24/h3-9H,2,25H2,1H3/b13-3?,26-4+.

What are the key properties of 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine?

4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine has a molecular weight of 524.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-ethylsulfonyl-6-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]imino]-1,1,1-trifluorobut-2-en-2-amine is sourced from PubChem (CID 162575625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).