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

C20H19F5N4O5S — CID 175479390

IUPACN-[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
SMILESCCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)OC2
InChIInChI=1S/C20H19F5N4O5S/c1-4-35(32,33)15-6-12(28(3)10(2)30)7-27-16(15)13-5-11-9-34-19(31)29(14(11)8-26-13)18(23)20(24,25)17(21)22/h5-8,17-18H,4,9H2,1-3H3
InChIKeyGAPRWCKQQIBIDM-UHFFFAOYSA-N
MW522.45 g/mol
LogP3.57
Rot. Bonds7

About 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

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 (PubChem CID 175479390) has the molecular formula C20H19F5N4O5S and a molecular weight of 522.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175479390
Molecular FormulaC20H19F5N4O5S
Molecular Weight522.45 g/mol
Exact Mass522.10
IUPAC NameN-[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
SMILESCCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)OC2
InChIInChI=1S/C20H19F5N4O5S/c1-4-35(32,33)15-6-12(28(3)10(2)30)7-27-16(15)13-5-11-9-34-19(31)29(14(11)8-26-13)18(23)20(24,25)17(21)22/h5-8,17-18H,4,9H2,1-3H3
InChIKeyGAPRWCKQQIBIDM-UHFFFAOYSA-N
XLogP3.57
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-ethylsulfanyl-2-pyridinyl]-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 170781383
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N,2,2-trimethylpropanamide
CID 151576952
N-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-N-methyl-3-methylsulfanylpropanamide
CID 142621048
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
CID 121264763
5-ethylsulfonyl-N,N-dimethyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-3-amine
CID 156834337
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 170647966
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-5H-imidazo[1,2-a][3,1]benzoxazine
CID 170647963
N-methyl-N-[6-[[3-(1-propan-2-yl-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl)-1H-1,2,4-triazol-5-yl]methyl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 161487505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1cc(N(C)C(C)=O)cnc1-c1cc2c(cn1)N(C(F)C(F)(F)C(F)F)C(=O)OC2.
What is the InChIKey of 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?
The InChIKey is GAPRWCKQQIBIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O5S/c1-4-35(32,33)15-6-12(28(3)10(2)30)7-27-16(15)13-5-11-9-34-19(31)29(14(11)8-26-13)18(23)20(24,25)17(21)22/h5-8,17-18H,4,9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 522.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175479390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).