6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C24H14BCl2F6IN4O6 — CID 161308800

IUPAC6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESO=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.O=C(O)c1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6ClF3N2O2.C6H5BF3NO2.C6H3ClINO2/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-5-1-4(8)3(2-9-5)6(10)11/h1-5H,(H,19,20);1-3,12-13H;1-2H,(H,10,11)
InChIKeyVIPNDSKISFZHLM-UHFFFAOYSA-N
MW777.01 g/mol
LogP5.33
Rot. Bonds4

About 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 161308800) has the molecular formula C24H14BCl2F6IN4O6 and a molecular weight of 777.01 g/mol. Its IUPAC name is 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID161308800
Molecular FormulaC24H14BCl2F6IN4O6
Molecular Weight777.01 g/mol
Exact Mass775.93
IUPAC Name6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESO=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.O=C(O)c1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H6ClF3N2O2.C6H5BF3NO2.C6H3ClINO2/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-5-1-4(8)3(2-9-5)6(10)11/h1-5H,(H,19,20);1-3,12-13H;1-2H,(H,10,11)
InChIKeyVIPNDSKISFZHLM-UHFFFAOYSA-N
XLogP5.33
TPSA166.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 55.33
H-Bond Donors ≤ 54
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

3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118746851
3-pyridin-3-yl-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118746852
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
6-Chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylic acid
CID 118008383
6-Chloropyridine-3-carboxylic acid;6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143215717
6-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;ethane
CID 144826785
6-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157621405
Methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-cyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157922786
Methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 158032357
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159487357
5-(Chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 161106422
Methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 162010161

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 161308800) is 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is O=C(O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.O=C(O)c1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is VIPNDSKISFZHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2.C6H5BF3NO2.C6H3ClINO2/c13-10-3-7(8(5-18-10)11(19)20)6-1-2-9(17-4-6)12(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;7-5-1-4(8)3(2-9-5)6(10)11/h1-5H,(H,19,20);1-3,12-13H;1-2H,(H,10,11).
What are the key properties of 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 777.01 g/mol, XLogP of 5.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 161308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).