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

C20H17F3N4O4S — CID 164588959

IUPAC1-[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
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cc2c(cn1)N(CC(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H17F3N4O4S/c1-2-32(29,30)16-6-13(19(10-24)3-4-19)7-26-17(16)14-5-12-9-31-18(28)27(11-20(21,22)23)15(12)8-25-14/h5-8H,2-4,9,11H2,1H3
InChIKeySEUPHFANVBGCAY-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.51
Rot. Bonds5

About 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

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 (PubChem CID 164588959) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID164588959
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name1-[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
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cc2c(cn1)N(CC(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H17F3N4O4S/c1-2-32(29,30)16-6-13(19(10-24)3-4-19)7-26-17(16)14-5-12-9-31-18(28)27(11-20(21,22)23)15(12)8-25-14/h5-8H,2-4,9,11H2,1H3
InChIKeySEUPHFANVBGCAY-UHFFFAOYSA-N
XLogP3.51
TPSA113.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-fluoro-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 164588958
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
CID 164588992
CID 164588992
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
1-[5-fluoro-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 167196702

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-c1cc2c(cn1)N(CC(F)(F)F)C(=O)OC2.
What is the InChIKey of 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?
The InChIKey is SEUPHFANVBGCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c1-2-32(29,30)16-6-13(19(10-24)3-4-19)7-26-17(16)14-5-12-9-31-18(28)27(11-20(21,22)23)15(12)8-25-14/h5-8H,2-4,9,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 466.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).