CID 164588992

C17H14ClF5N3O4S+ — CID 164588992

IUPAC—
SMILESCC[S+](=O)(O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3/p+1
InChIKeyVMLWOPTXOHFGBK-UHFFFAOYSA-O
MW486.83 g/mol
LogP4.80
Rot. Bonds5

About CID 164588992

CID 164588992 (PubChem CID 164588992) has the molecular formula C17H14ClF5N3O4S+ and a molecular weight of 486.83 g/mol.

Molecular Properties

Compound NameCID 164588992
PubChem CID164588992
Molecular FormulaC17H14ClF5N3O4S+
Molecular Weight486.83 g/mol
Exact Mass486.03
IUPAC Name—
SMILESCC[S+](=O)(O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3/p+1
InChIKeyVMLWOPTXOHFGBK-UHFFFAOYSA-O
XLogP4.80
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N,N-dimethylcarbamate
CID 59750929
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-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
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
6-(3-ethylsulfanyl-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 167196711
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

Frequently Asked Questions

What is the IUPAC name of CID 164588992?
The IUPAC name of CID 164588992 (CID 164588992) is not available.
What is the SMILES notation for CID 164588992?
The canonical SMILES for CID 164588992 is CC[S+](=O)(O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of CID 164588992?
The InChIKey is VMLWOPTXOHFGBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3/p+1.
What are the key properties of CID 164588992?
CID 164588992 has a molecular weight of 486.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164588992 is sourced from PubChem (CID 164588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).