CID 87689489

C25H17AsF5N2O4S — CID 87689489

IUPAC—
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Oc2ccc(F)cc2)cc(F)c1[As]S(C)(=O)=O
InChIInChI=1S/C25H17AsF5N2O4S/c1-3-16-12-15(13-20(28)23(16)26-38(2,35)36)14-32-22(34)11-5-17-4-10-21(25(29,30)31)33-24(17)37-19-8-6-18(27)7-9-19/h1,4-13H,14H2,2H3,(H,32,34)
InChIKeyZEDLFYNCBXOOHK-UHFFFAOYSA-N
MW611.40 g/mol
LogP3.77
Rot. Bonds8

About CID 87689489

CID 87689489 (PubChem CID 87689489) has the molecular formula C25H17AsF5N2O4S and a molecular weight of 611.40 g/mol.

Molecular Properties

Compound NameCID 87689489
PubChem CID87689489
Molecular FormulaC25H17AsF5N2O4S
Molecular Weight611.40 g/mol
Exact Mass611.00
IUPAC Name—
SMILESC#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Oc2ccc(F)cc2)cc(F)c1[As]S(C)(=O)=O
InChIInChI=1S/C25H17AsF5N2O4S/c1-3-16-12-15(13-20(28)23(16)26-38(2,35)36)14-32-22(34)11-5-17-4-10-21(25(29,30)31)33-24(17)37-19-8-6-18(27)7-9-19/h1,4-13H,14H2,2H3,(H,32,34)
InChIKeyZEDLFYNCBXOOHK-UHFFFAOYSA-N
XLogP3.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 90339523
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68783005
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598255
(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598215
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74381751
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24992513

Frequently Asked Questions

What is the IUPAC name of CID 87689489?
The IUPAC name of CID 87689489 (CID 87689489) is not available.
What is the SMILES notation for CID 87689489?
The canonical SMILES for CID 87689489 is C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2Oc2ccc(F)cc2)cc(F)c1[As]S(C)(=O)=O.
What is the InChIKey of CID 87689489?
The InChIKey is ZEDLFYNCBXOOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17AsF5N2O4S/c1-3-16-12-15(13-20(28)23(16)26-38(2,35)36)14-32-22(34)11-5-17-4-10-21(25(29,30)31)33-24(17)37-19-8-6-18(27)7-9-19/h1,4-13H,14H2,2H3,(H,32,34).
What are the key properties of CID 87689489?
CID 87689489 has a molecular weight of 611.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87689489 is sourced from PubChem (CID 87689489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).