iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide

C24H17F3IrN7O2- — CID 58621036

IUPACiridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide
SMILESO=C(O)c1cccc(C(c2cnccn2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir].c1cc[n-]c1
InChIInChI=1S/C20H13F3N6O2.C4H4N.Ir/c21-20(22,23)12-9-26-29(11-12)17-6-2-4-14(28-17)18(16-10-24-7-8-25-16)13-3-1-5-15(27-13)19(30)31;1-2-4-5-3-1;/h1-11,18H,(H,30,31);1-4H;/q;-1;
InChIKeyMPOJXLHOQVYTPP-UHFFFAOYSA-N
MW684.66 g/mol
LogP3.99
Rot. Bonds5

About iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide

iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide (PubChem CID 58621036) has the molecular formula C24H17F3IrN7O2- and a molecular weight of 684.66 g/mol. Its IUPAC name is iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide.

Molecular Properties

Compound Nameiridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide
PubChem CID58621036
Molecular FormulaC24H17F3IrN7O2-
Molecular Weight684.66 g/mol
Exact Mass685.10
IUPAC Nameiridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide
SMILESO=C(O)c1cccc(C(c2cnccn2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir].c1cc[n-]c1
InChIInChI=1S/C20H13F3N6O2.C4H4N.Ir/c21-20(22,23)12-9-26-29(11-12)17-6-2-4-14(28-17)18(16-10-24-7-8-25-16)13-3-1-5-15(27-13)19(30)31;1-2-4-5-3-1;/h1-11,18H,(H,30,31);1-4H;/q;-1;
InChIKeyMPOJXLHOQVYTPP-UHFFFAOYSA-N
XLogP3.99
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
CID 58620971
Iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
CID 58620987
Iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
CID 58621490
(E)-5-(8-Morpholino-2-(2-(5,6,7,8-tetrahydroquinolin-2-yl)vinyl)imidazo[1,2-b]pyridazin-3-yl)picolinic acid trifluoroacetate
CID 117728354
CID 153428171
CID 153428171
2-(4,5-Diphenylimidazol-3-id-2-yl)pyridine;2-(4-methylimidazol-1-id-2-yl)pyridine;3-methyl-5-pyrazol-1-ylpyrazol-1-ide;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-pyridin-2-ylpropan-2-ol;ZINC
CID 157093036
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157230279
CID 157318784
CID 157318784
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2-fluoroimidazol-3-id-4-yl)pyridine;2-(3-fluoropyrazol-1-id-5-yl)pyridine;2-(5-fluoropyrrol-1-id-2-yl)pyridine;pentakis(iridium);pentakis(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157335050
2,6-Bis(2-phenylpropan-2-yl)pyridine;2,6-dipyridin-2-ylpyridine;bis(iridium);bis(iridium(3+));2-[2-(4-methylbenzene-6-id-1-yl)propan-2-yl]-6-[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;bis(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);bis(pyridine-2,6-dicarboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-[2-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]propan-2-yl]pyridine;2-[2-[5-(2-pyridin-2-ylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;rhenium
CID 157453449
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3,5-diphenyl-2-phenylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157533021
CID 157660321
CID 157660321

Frequently Asked Questions

What is the IUPAC name of iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide?
The IUPAC name of iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide (CID 58621036) is iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide.
What is the SMILES notation for iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide?
The canonical SMILES for iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide is O=C(O)c1cccc(C(c2cnccn2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir].c1cc[n-]c1.
What is the InChIKey of iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide?
The InChIKey is MPOJXLHOQVYTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2.C4H4N.Ir/c21-20(22,23)12-9-26-29(11-12)17-6-2-4-14(28-17)18(16-10-24-7-8-25-16)13-3-1-5-15(27-13)19(30)31;1-2-4-5-3-1;/h1-11,18H,(H,30,31);1-4H;/q;-1;.
What are the key properties of iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide?
iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide has a molecular weight of 684.66 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-[pyrazin-2-yl-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine-2-carboxylic acid;pyrrol-1-ide is sourced from PubChem (CID 58621036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).