CID 163909256

C23H18F5N4O4S+ — CID 163909256

IUPAC—
SMILESCC[S+](=O)(O)c1cc(Oc2ccccn2)cnc1-c1cc2ccc(=O)n(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C23H17F5N4O4S/c1-2-37(34,35)18-10-15(36-19-5-3-4-8-29-19)11-31-21(18)16-9-14-6-7-20(33)32(17(14)12-30-16)13-22(24,25)23(26,27)28/h3-12H,2,13H2,1H3/p+1
InChIKeyQQQYJJZPJQMEDT-UHFFFAOYSA-O
MW541.48 g/mol
LogP5.19
Rot. Bonds7

About CID 163909256

CID 163909256 (PubChem CID 163909256) has the molecular formula C23H18F5N4O4S+ and a molecular weight of 541.48 g/mol.

Molecular Properties

Compound NameCID 163909256
PubChem CID163909256
Molecular FormulaC23H18F5N4O4S+
Molecular Weight541.48 g/mol
Exact Mass541.10
IUPAC Name—
SMILESCC[S+](=O)(O)c1cc(Oc2ccccn2)cnc1-c1cc2ccc(=O)n(CC(F)(F)C(F)(F)F)c2cn1
InChIInChI=1S/C23H17F5N4O4S/c1-2-37(34,35)18-10-15(36-19-5-3-4-8-29-19)11-31-21(18)16-9-14-6-7-20(33)32(17(14)12-30-16)13-22(24,25)23(26,27)28/h3-12H,2,13H2,1H3/p+1
InChIKeyQQQYJJZPJQMEDT-UHFFFAOYSA-O
XLogP5.19
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-1,7-naphthyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
CID 156573245
5-(3-fluoro-1-oxido-5-pyridin-2-yloxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridine
CID 175756829
3-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-6-(2,2,3,3,3-pentafluoropropoxy)pyridazine
CID 142364361
5-(5-ethylsulfanyl-1-oxido-3-pyridin-2-yloxy-2H-pyridin-6-yl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155690528
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)pyridazine
CID 158774912
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102053
ethylimino-[2-(3-ethylsulfonyl-5-pyridin-2-yloxy-2-pyridinyl)-1-methylbenzimidazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038805
3-pyridin-2-yloxy-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290691
2-[3,5-bis(trifluoromethyl)phenoxy]pyridine
CID 90899440
3-ethylsulfonyl-2-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]quinoline
CID 169121824
N-pyridin-3-yl-3-pyridin-2-yloxy-N-(2,2,2-trifluoroethyl)benzamide
CID 90596802
4-[3-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]-2-[(2,6-dipyridin-2-yl-4-pyridinyl)oxymethyl]-2-methylpropoxy]-2,6-dipyridin-2-ylpyridine
CID 101459998

Frequently Asked Questions

What is the IUPAC name of CID 163909256?
The IUPAC name of CID 163909256 (CID 163909256) is not available.
What is the SMILES notation for CID 163909256?
The canonical SMILES for CID 163909256 is CC[S+](=O)(O)c1cc(Oc2ccccn2)cnc1-c1cc2ccc(=O)n(CC(F)(F)C(F)(F)F)c2cn1.
What is the InChIKey of CID 163909256?
The InChIKey is QQQYJJZPJQMEDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17F5N4O4S/c1-2-37(34,35)18-10-15(36-19-5-3-4-8-29-19)11-31-21(18)16-9-14-6-7-20(33)32(17(14)12-30-16)13-22(24,25)23(26,27)28/h3-12H,2,13H2,1H3/p+1.
What are the key properties of CID 163909256?
CID 163909256 has a molecular weight of 541.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163909256 is sourced from PubChem (CID 163909256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).