6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C20H18F7N3O3S — CID 170781383

IUPAC6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCSc1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H18F7N3O3S/c1-3-34-15-5-12(33-10-18(2,21)22)6-29-16(15)13-4-11-8-32-17(31)30(14(11)7-28-13)9-19(23,24)20(25,26)27/h4-7H,3,8-10H2,1-2H3
InChIKeyGYXRRYYRILEJRT-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.94
Rot. Bonds8

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

6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 170781383) has the molecular formula C20H18F7N3O3S and a molecular weight of 513.44 g/mol. Its IUPAC name is 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID170781383
Molecular FormulaC20H18F7N3O3S
Molecular Weight513.44 g/mol
Exact Mass513.10
IUPAC Name6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCSc1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H18F7N3O3S/c1-3-34-15-5-12(33-10-18(2,21)22)6-29-16(15)13-4-11-8-32-17(31)30(14(11)7-28-13)9-19(23,24)20(25,26)27/h4-7H,3,8-10H2,1-2H3
InChIKeyGYXRRYYRILEJRT-UHFFFAOYSA-N
XLogP5.94
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-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

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
6-[5-(2,2-difluoropropoxy)-3-ethylsulfonyl-2-pyridinyl]-1-(1,2,2,3,3-pentafluoropropyl)-3,4-dihydro-1,7-naphthyridin-2-one
CID 175479403
2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156895221
6-[5-(1-chlorocyclopropyl)-3-ethylsulfanyl-2-pyridinyl]-3-(2,2,3,3,3-pentafluoropropyl)-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
CID 156895189
N-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]-N-methylacetamide
CID 175479390
1-[6-[3-ethylsulfanyl-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxy-2-pyridinyl]-4-[(Z)-prop-1-enyl]-3-pyridinyl]ethanone;1,1,1,2,2-pentafluorobutane
CID 157038113
1-[5-ethylsulfanyl-6-[8-oxo-7-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-3-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 157038121
1-[5-ethylsulfonyl-6-[2-oxo-1-(1,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 175479402
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 154691526
2-(3-ethylsulfanyl-5-methoxy-2-pyridinyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 166978580
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2-trifluoropropoxy)pyridine
CID 134166728

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 170781383) is 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-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-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is CCSc1cc(OCC(C)(F)F)cnc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is GYXRRYYRILEJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F7N3O3S/c1-3-34-15-5-12(33-10-18(2,21)22)6-29-16(15)13-4-11-8-32-17(31)30(14(11)7-28-13)9-19(23,24)20(25,26)27/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 513.44 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,2-difluoropropoxy)-3-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 170781383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).