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

C21H17F5IrN4O-2 — CID 20807351

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C13H11F2N2.C8H7F3N2O.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h3,5-8H,1-2H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyCZEDTSXPDYERRH-UHFFFAOYSA-M
MW628.60 g/mol
LogP4.93
Rot. Bonds4

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

2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807351) has the molecular formula C21H17F5IrN4O-2 and a molecular weight of 628.60 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
PubChem CID20807351
Molecular FormulaC21H17F5IrN4O-2
Molecular Weight628.60 g/mol
Exact Mass629.10
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C13H11F2N2.C8H7F3N2O.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h3,5-8H,1-2H3;1-4H,5H2,(H,13,14);/q-1;;/p-1
InChIKeyCZEDTSXPDYERRH-UHFFFAOYSA-M
XLogP4.93
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.60
LogP ≤ 54.93
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

Emraclidine
CID 140830653
3-[[1-(4,4,4-Trifluorobutyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 155522586
1-[1-[(3-methylpyridin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533186
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
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232190
1-(2,4-Dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyridin-4-ylazetidin-3-yl)ethanone
CID 140830612
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
9-(3-Fluorophenyl)-6-methyl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118739623
7-[(6-Methyl-2-pyridinyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118746123
1-(2,4-Dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-(2-methyl-4-pyridinyl)azetidin-3-yl]ethanone
CID 177659177
Copper;2-pyridin-2-ylpyridine;bis(3-(trifluoromethyl)pyridin-1-id-2-one);hydrate
CID 139126663
Iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807144

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807351) is 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is CN(C)c1ccnc(-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)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The InChIKey is CZEDTSXPDYERRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F2N2.C8H7F3N2O.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;/h3,5-8H,1-2H3;1-4H,5H2,(H,13,14);/q-1;;/p-1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 628.60 g/mol, XLogP of 4.93, 4 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)-N,N-dimethylpyridin-4-amine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).