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

C23H15F8IrN5-2 — CID 20807354

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir]
InChIInChI=1S/C13H11F2N2.C10H4F6N3.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h3,5-8H,1-2H3;1-4H;/q2*-1;
InChIKeyTWVKGIBFEZBOSI-UHFFFAOYSA-N
MW705.61 g/mol
LogP6.03
Rot. Bonds3

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium (PubChem CID 20807354) has the molecular formula C23H15F8IrN5-2 and a molecular weight of 705.61 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium
PubChem CID20807354
Molecular FormulaC23H15F8IrN5-2
Molecular Weight705.61 g/mol
Exact Mass706.08
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium
SMILESCN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir]
InChIInChI=1S/C13H11F2N2.C10H4F6N3.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h3,5-8H,1-2H3;1-4H;/q2*-1;
InChIKeyTWVKGIBFEZBOSI-UHFFFAOYSA-N
XLogP6.03
TPSA56.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.61
LogP ≤ 56.03
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

2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
Dihydropyrrolopyrazole, 7d
CID 9946092
2-(4-Fluorophenyl)-5-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836050
2-(4-Fluorophenyl)-7-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836051
2-(4-Fluorophenyl)-4-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879492
4-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879605
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 10155254
4-(2-(5-fluoropyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 44345925
3-(2-Fluorophenyl)-5-methyl-2-(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591385
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137039626

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium (CID 20807354) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium?
The InChIKey is TWVKGIBFEZBOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C10H4F6N3.Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h3,5-8H,1-2H3;1-4H;/q2*-1;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium has a molecular weight of 705.61 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium is sourced from PubChem (CID 20807354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).