2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C19H10F5IrN5-2 — CID 20807192

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2cnccn2)c(F)c1.[Ir]
InChIInChI=1S/C10H5F2N2.C9H5F3N3.Ir/c11-7-1-2-8(9(12)5-7)10-6-13-3-4-14-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1,3-6H;1-5H;/q2*-1;
InChIKeyQDQSIAPMAOUWCS-UHFFFAOYSA-N
MW595.53 g/mol
LogP4.34
Rot. Bonds2

About 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807192) has the molecular formula C19H10F5IrN5-2 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID20807192
Molecular FormulaC19H10F5IrN5-2
Molecular Weight595.53 g/mol
Exact Mass596.05
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2cnccn2)c(F)c1.[Ir]
InChIInChI=1S/C10H5F2N2.C9H5F3N3.Ir/c11-7-1-2-8(9(12)5-7)10-6-13-3-4-14-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1,3-6H;1-5H;/q2*-1;
InChIKeyQDQSIAPMAOUWCS-UHFFFAOYSA-N
XLogP4.34
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.53
LogP ≤ 54.34
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

6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118059767
US11530210, Example 201
CID 155389084
US11530210, Example 233
CID 155389112
US11530210, Example 211
CID 155389172
US11530210, Example 169
CID 155389287
US11530210, Example 202
CID 155389589
US11530210, Example 171
CID 155399901
US11530210, Example 209
CID 155399910
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)pyrazolo[4,3-c]pyridine
CID 134611934
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)pyrazolo[4,3-b]pyridine
CID 134611935
4-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]pyridine
CID 132211928

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807192) is 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2cnccn2)c(F)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is QDQSIAPMAOUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N2.C9H5F3N3.Ir/c11-7-1-2-8(9(12)5-7)10-6-13-3-4-14-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1,3-6H;1-5H;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 595.53 g/mol, XLogP of 4.34, 2 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)pyrazine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).