2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

C20H14F5IrN3O-2 — CID 20807279

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H8F2N.C8H7F3N2O.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-7H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyQWHNKTZJDUYTSA-UHFFFAOYSA-M
MW599.56 g/mol
LogP5.18
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807279) has the molecular formula C20H14F5IrN3O-2 and a molecular weight of 599.56 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
PubChem CID20807279
Molecular FormulaC20H14F5IrN3O-2
Molecular Weight599.56 g/mol
Exact Mass600.07
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H8F2N.C8H7F3N2O.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-7H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyQWHNKTZJDUYTSA-UHFFFAOYSA-M
XLogP5.18
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Emraclidine
CID 140830653
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
(8aR)-2-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537084
4,4,4-Trifluoro-1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridyl]-1-piperidyl]butan-1-one
CID 137500514
2-[1-[2-(Difluoromethyl)pyridin-4-yl]azetidin-3-yl]-1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 140830660
(8aR)-2-(pyridin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368598
(8aR)-2-[(4-fluorophenyl)methyl]-7-[(3-methyl-2-pyridinyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537095
(5S,9S)-9-methyl-7-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471754
1-[(6-Methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493970
Copper;2-pyridin-2-ylpyridine;bis(3-(trifluoromethyl)pyridin-1-id-2-one);hydrate
CID 139126663
2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;(Z)-4-oxopent-2-en-2-olate;palladium(2+)
CID 139180940
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807279) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The InChIKey is QWHNKTZJDUYTSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F2N.C8H7F3N2O.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h2,4-7H,1H3;1-4H,5H2,(H,13,14);/q-1;;/p-1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 599.56 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).