2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile

C19H16F5N5OS — CID 146467207

About 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile

2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile (PubChem CID 146467207) has the molecular formula C19H16F5N5OS and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
• PubChem CID: 146467207
• Molecular Formula: C19H16F5N5OS
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.10
• IUPAC Name: 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile
• SMILES: CCSc1cc(OC(C)(C)C#N)cnc1-c1cn2cnc(C(F)(F)C(F)(F)F)cc2n1
• InChI: InChI=1S/C19H16F5N5OS/c1-4-31-13-5-11(30-17(2,3)9-25)7-26-16(13)12-8-29-10-27-14(6-15(29)28-12)18(20,21)19(22,23)24/h5-8,10H,4H2,1-3H3
• InChIKey: KNYQYWQBXUQNAW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 76.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?

The IUPAC name of 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile (CID 146467207) is 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile.

What is the SMILES notation for 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?

The canonical SMILES for 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile is CCSc1cc(OC(C)(C)C#N)cnc1-c1cn2cnc(C(F)(F)C(F)(F)F)cc2n1.

What is the InChIKey of 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?

The InChIKey is KNYQYWQBXUQNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5OS/c1-4-31-13-5-11(30-17(2,3)9-25)7-26-16(13)12-8-29-10-27-14(6-15(29)28-12)18(20,21)19(22,23)24/h5-8,10H,4H2,1-3H3.

What are the key properties of 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile?

2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile has a molecular weight of 457.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-ethylsulfanyl-6-[7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-pyridinyl]oxy]-2-methylpropanenitrile is sourced from PubChem (CID 146467207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).