2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

C21H19F5N4O2S — CID 170781379

IUPAC2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C21H19F5N4O2S/c1-4-33-16-6-13(19(2,3)10-27)7-29-17(16)14-5-12-9-32-18(31)30(15(12)8-28-14)11-20(22,23)21(24,25)26/h5-8H,4,9,11H2,1-3H3
InChIKeyIFTDDTNOTXZDER-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.71
Rot. Bonds6

About 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 170781379) has the molecular formula C21H19F5N4O2S and a molecular weight of 486.47 g/mol. Its IUPAC name is 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID170781379
Molecular FormulaC21H19F5N4O2S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C21H19F5N4O2S/c1-4-33-16-6-13(19(2,3)10-27)7-29-17(16)14-5-12-9-32-18(31)30(15(12)8-28-14)11-20(22,23)21(24,25)26/h5-8H,4,9,11H2,1-3H3
InChIKeyIFTDDTNOTXZDER-UHFFFAOYSA-N
XLogP5.71
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 170781379) is 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is CCSc1cc(C(C)(C)C#N)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is IFTDDTNOTXZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2S/c1-4-33-16-6-13(19(2,3)10-27)7-29-17(16)14-5-12-9-32-18(31)30(15(12)8-28-14)11-20(22,23)21(24,25)26/h5-8H,4,9,11H2,1-3H3.
What are the key properties of 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 486.47 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 170781379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).