2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone

C21H11F5IrN4O-2 — CID 20807205

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1cc(-c2ccccn2)[n-]n1)C(F)(F)F.[Ir]
InChIInChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9(17)8-5-7(15-16-8)6-3-1-2-4-14-6;/h1-4,6-7H;1-5H,(H,14,15,16,17);/q-1;;/p-1
InChIKeyHTWMAGSQUADJRN-UHFFFAOYSA-M
MW622.55 g/mol
LogP4.67
Rot. Bonds3

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

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone (PubChem CID 20807205) has the molecular formula C21H11F5IrN4O-2 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
PubChem CID20807205
Molecular FormulaC21H11F5IrN4O-2
Molecular Weight622.55 g/mol
Exact Mass623.05
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1cc(-c2ccccn2)[n-]n1)C(F)(F)F.[Ir]
InChIInChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9(17)8-5-7(15-16-8)6-3-1-2-4-14-6;/h1-4,6-7H;1-5H,(H,14,15,16,17);/q-1;;/p-1
InChIKeyHTWMAGSQUADJRN-UHFFFAOYSA-M
XLogP4.67
TPSA69.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Iridium;2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807142
Iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807144
Iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone
CID 20807147
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium
CID 20807176
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807191
2-(2,4-Difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807192
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-5-(trifluoromethyl)pyrazol-2-id-3-yl]pyridine;iridium
CID 20807199
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
Iridium;2-(2,3,4-trifluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807254
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57797068
2-(1-Methylpyrazol-3-yl)-1-[2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-4-pyridinyl]ethanone
CID 58267559

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-ylpyrazol-1-id-3-yl)ethanone?
The IUPAC name of 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) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-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-ylpyrazol-1-id-3-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1cc(-c2ccccn2)[n-]n1)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-ylpyrazol-1-id-3-yl)ethanone?
The InChIKey is HTWMAGSQUADJRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6F2N.C10H6F3N3O.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-10(12,13)9(17)8-5-7(15-16-8)6-3-1-2-4-14-6;/h1-4,6-7H;1-5H,(H,14,15,16,17);/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-ylpyrazol-1-id-3-yl)ethanone?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2,2,2-trifluoro-1-(5-pyridin-2-ylpyrazol-1-id-3-yl)ethanone has a molecular weight of 622.55 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-ylpyrazol-1-id-3-yl)ethanone is sourced from PubChem (CID 20807205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).