2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)

C16H12F6N2O2Pd — CID 139180940

IUPAC2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.[Pd+2]
InChIInChI=1S/C11H5F6N2.C5H8O2.Pd/c12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyFJXNBHCVLRQMMD-LWFKIUJUSA-M
MW484.69 g/mol
LogP3.58
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)

2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) (PubChem CID 139180940) has the molecular formula C16H12F6N2O2Pd and a molecular weight of 484.69 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+).

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
PubChem CID139180940
Molecular FormulaC16H12F6N2O2Pd
Molecular Weight484.69 g/mol
Exact Mass483.98
IUPAC Name2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
SMILESCC(=O)/C=C(/C)[O-].FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.[Pd+2]
InChIInChI=1S/C11H5F6N2.C5H8O2.Pd/c12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyFJXNBHCVLRQMMD-LWFKIUJUSA-M
XLogP3.58
TPSA67.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetonitrile;2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;copper(1+)
CID 139136042
2-(3,5-dimethylpyrrol-1-id-2-yl)pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180941
cobalt(3+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]pyridine)
CID 139198427
(E)-1,1,1-trifluoro-4-(2-methylindolizin-3-yl)but-3-en-2-one
CID 2322145
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 20807181
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807279
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807312
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
Iridium;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 58567855

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) (CID 139180940) is 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+).
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) is CC(=O)/C=C(/C)[O-].FC(F)(F)c1cc(C(F)(F)F)c(-c2ccccn2)[n-]1.[Pd+2].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)?
The InChIKey is FJXNBHCVLRQMMD-LWFKIUJUSA-M. The full InChI is InChI=1S/C11H5F6N2.C5H8O2.Pd/c12-10(13,14)6-5-8(11(15,16)17)19-9(6)7-3-1-2-4-18-7;1-4(6)3-5(2)7;/h1-5H;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)?
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) has a molecular weight of 484.69 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+) is sourced from PubChem (CID 139180940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).