2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone

C23H10F8IrN4O2-2 — CID 20807206

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1n[n-]c(-c2ccccn2)c1C(=O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C12H5F6N3O2.C11H6F2N.Ir/c13-11(14,15)9(22)6-7(5-3-1-2-4-19-5)20-21-8(6)10(23)12(16,17)18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4H,(H,19,20,21,22,23);1-4,6-7H;/q;-1;/p-1
InChIKeyRYDPERJMAROKLW-UHFFFAOYSA-M
MW718.56 g/mol
LogP5.42
Rot. Bonds4

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone (PubChem CID 20807206) has the molecular formula C23H10F8IrN4O2-2 and a molecular weight of 718.56 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone
PubChem CID20807206
Molecular FormulaC23H10F8IrN4O2-2
Molecular Weight718.56 g/mol
Exact Mass719.03
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1n[n-]c(-c2ccccn2)c1C(=O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C12H5F6N3O2.C11H6F2N.Ir/c13-11(14,15)9(22)6-7(5-3-1-2-4-19-5)20-21-8(6)10(23)12(16,17)18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4H,(H,19,20,21,22,23);1-4,6-7H;/q;-1;/p-1
InChIKeyRYDPERJMAROKLW-UHFFFAOYSA-M
XLogP5.42
TPSA86.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

US11597728, Example 310
CID 168058642
6-[2-Oxo-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]ethyl]pyridine-3-carbonitrile
CID 71813653
US11891387, Example 11
CID 156863514
US11891387, Example 19
CID 156863560
US11891387, Example 7
CID 166034968
N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carboxamide
CID 177050902
N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 177051751
Iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
CID 20807147
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-[4-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium
CID 20807196
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 20807198
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
CID 20807205
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 57379368

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone (CID 20807206) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1n[n-]c(-c2ccccn2)c1C(=O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone?
The InChIKey is RYDPERJMAROKLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F6N3O2.C11H6F2N.Ir/c13-11(14,15)9(22)6-7(5-3-1-2-4-19-5)20-21-8(6)10(23)12(16,17)18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-4H,(H,19,20,21,22,23);1-4,6-7H;/q;-1;/p-1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone has a molecular weight of 718.56 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-[5-pyridin-2-yl-3-(2,2,2-trifluoroacetyl)pyrazol-1-id-4-yl]ethanone is sourced from PubChem (CID 20807206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).