2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C24H18BCl2F6IN4O4 — CID 157442339

IUPAC2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCOc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H8ClF3N2O.C6H5BF3NO2.C6H5ClINO/c1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-10-5-3-9-6(7)2-4(5)8/h2-6H,1H3;1-3,12-13H;2-3H,1H3
InChIKeyBRUWQRWQMRASBW-UHFFFAOYSA-N
MW749.04 g/mol
LogP5.95
Rot. Bonds4

About 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 157442339) has the molecular formula C24H18BCl2F6IN4O4 and a molecular weight of 749.04 g/mol. Its IUPAC name is 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID157442339
Molecular FormulaC24H18BCl2F6IN4O4
Molecular Weight749.04 g/mol
Exact Mass747.97
IUPAC Name2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCOc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H8ClF3N2O.C6H5BF3NO2.C6H5ClINO/c1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-10-5-3-9-6(7)2-4(5)8/h2-6H,1H3;1-3,12-13H;2-3H,1H3
InChIKeyBRUWQRWQMRASBW-UHFFFAOYSA-N
XLogP5.95
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-3-(111C)methoxy-6-(pyridin-4-ylmethyl)pyridine
CID 168269904
2-(3-Chlorophenyl)-3-methoxy-6-(pyridin-4-ylmethyl)pyridine
CID 168268677
Bis[3,5-difluoro-2-(5-methoxy-2-pyridyl)phenyl]iridium(1+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridyl]pyridine;hexafluorophosphate
CID 166446739
2-Chloro-5-methoxy-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine
CID 118008280
2-Chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium
CID 123245448
6-[6-[2-[2-[4-Chloro-3-(3,4-dichloro-2-pyridinyl)-5-methyl-2-pyridinyl]-3-fluoro-4-pyridinyl]-3-cyano-4-pyridinyl]-4-cyano-5-methyl-3-pyridinyl]-2-(3-methoxy-2-pyridinyl)-4,5-dimethylpyridine-3-carbonitrile
CID 123807704
5-Chloro-2-methoxy-3-[2-[6-(trifluoromethyl)pyridin-3-yl]oxypyridin-3-yl]pyridine
CID 126714560
4-Chloro-3-[2-[6-(1,1-difluoroethyl)pyridin-3-yl]oxypyridin-3-yl]-5-fluoropyridine
CID 135235928
5-Chloro-2-methoxy-3-[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-pyridinyl]pyridine
CID 135246519
5-Chloro-3-[2-[6-(1,1-difluoro-2-methoxyethyl)pyridin-3-yl]oxypyridin-3-yl]-2-methoxypyridine
CID 135246741
5-Chloro-3-[2-[6-(1,1-difluoroethyl)pyridin-3-yl]oxypyridin-3-yl]-2-methoxypyridine
CID 135246844
5-Chloro-2-methoxy-3-[2-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]oxypyridin-3-yl]pyridine
CID 137510162

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 157442339) is 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is COc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is BRUWQRWQMRASBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O.C6H5BF3NO2.C6H5ClINO/c1-19-9-6-18-11(13)4-8(9)7-2-3-10(17-5-7)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;1-10-5-3-9-6(7)2-4(5)8/h2-6H,1H3;1-3,12-13H;2-3H,1H3.
What are the key properties of 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 749.04 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-5-methoxypyridine;2-chloro-5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 157442339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).