6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C20H18F5N3O4S — CID 164588995

IUPAC6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H18F5N3O4S/c1-2-33(30,31)16-6-5-13(11-3-4-11)27-17(16)14-7-12-9-32-18(29)28(15(12)8-26-14)10-19(21,22)20(23,24)25/h5-8,11H,2-4,9-10H2,1H3
InChIKeyWYGLVRBCUZBELJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.47
Rot. Bonds6

About 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588995) has the molecular formula C20H18F5N3O4S and a molecular weight of 491.44 g/mol. Its IUPAC name is 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588995
Molecular FormulaC20H18F5N3O4S
Molecular Weight491.44 g/mol
Exact Mass491.09
IUPAC Name6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H18F5N3O4S/c1-2-33(30,31)16-6-5-13(11-3-4-11)27-17(16)14-7-12-9-32-18(29)28(15(12)8-26-14)10-19(21,22)20(23,24)25/h5-8,11H,2-4,9-10H2,1H3
InChIKeyWYGLVRBCUZBELJ-UHFFFAOYSA-N
XLogP4.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(3-ethyl-4-pyridinyl)methyl N-[[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfinyl-2-pyridinyl]methyl]carbamate
CID 118193793
3-Ethylsulfonyl-2-[5-(2,2,3,3-tetrafluoropropoxymethyl)pyridin-2-yl]pyridine
CID 137396296
3-Ethylsulfonyl-2-[5-(2,2,2-trifluoroethoxymethyl)pyridin-2-yl]pyridine
CID 137470143
6-(6-chloro-3-ethylsulfinyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588946
6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588947
1-[5-ethylsulfanyl-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
CID 164588951
1-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588959
1-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588961
1-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588966
1-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588970
6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588977
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588991

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588995) is 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is CCS(=O)(=O)c1ccc(C2CC2)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is WYGLVRBCUZBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O4S/c1-2-33(30,31)16-6-5-13(11-3-4-11)27-17(16)14-7-12-9-32-18(29)28(15(12)8-26-14)10-19(21,22)20(23,24)25/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 491.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).