3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C28H20BF6IN8O2 — CID 158834575

IUPAC3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFC(F)(F)c1ccc(-c2cnn(-c3cccnc3)c2)cn1.Ic1cnn(-c2cccnc2)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H9F3N4.C8H6IN3.C6H5BF3NO2/c15-14(16,17)13-4-3-10(6-19-13)11-7-20-21(9-11)12-2-1-5-18-8-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-9H;1-6H;1-3,12-13H
InChIKeyIXLWBPWLQXWQJX-UHFFFAOYSA-N
MW752.23 g/mol
LogP5.00
Rot. Bonds4

About 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 158834575) has the molecular formula C28H20BF6IN8O2 and a molecular weight of 752.23 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID158834575
Molecular FormulaC28H20BF6IN8O2
Molecular Weight752.23 g/mol
Exact Mass752.08
IUPAC Name3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFC(F)(F)c1ccc(-c2cnn(-c3cccnc3)c2)cn1.Ic1cnn(-c2cccnc2)c1.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H9F3N4.C8H6IN3.C6H5BF3NO2/c15-14(16,17)13-4-3-10(6-19-13)11-7-20-21(9-11)12-2-1-5-18-8-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-9H;1-6H;1-3,12-13H
InChIKeyIXLWBPWLQXWQJX-UHFFFAOYSA-N
XLogP5.00
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.23
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]-2-[3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-yl]pyridine
CID 58947633
5-(1-(pyridin-3-yl)-1H-pyrazol-4-yl)-2-(trifluoromethyl)pyridine
CID 68194597
2-[3-[2-(3-Methylpyrazol-1-yl)phenyl]-2-pyridinyl]-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
CID 71076224
6-fluoro-N-[2-[3-fluoro-5-[[6-fluoro-7-[[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]methyl]-6-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-1-methylpyrazolo[4,3-b]pyridin-7-amine
CID 144282560
1-methyl-4-[5-[1-[(3E,5Z,7E)-5-methyl-8-[2-(trifluoromethyl)-4-pyridinyl]octa-1,3,5,7-tetraen-4-yl]pyrazol-4-yl]-3-pyridinyl]piperazine
CID 156130518
2-Fluoro-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157116497
2-Bromo-6-(trifluoromethyl)pyridine;2-(1-pyridin-3-ylpyrazol-4-yl)-6-(trifluoromethyl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 157286556
7-(1-butylpyrazol-4-yl)-2-[6-(3,4-difluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]-1,5-naphthyridine
CID 158093388
2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
3-(Difluoromethyl)-1,4-dimethylpyrazole;1-(difluoromethyl)-2-methylbenzene;2,3-dimethylpyridine;tetrakis(3,4-dimethylpyridine);1,4-dimethyl-3-(trifluoromethyl)pyrazole;1-ethyl-2-methylbenzene;2-iodo-3-methylpyrazine
CID 160463593
2-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,5-naphthyridine
CID 167367036
[6-[1-[4-(3-Methyltriazol-4-yl)pyrazol-1-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]boronic acid
CID 167421694

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 158834575) is 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is FC(F)(F)c1ccc(-c2cnn(-c3cccnc3)c2)cn1.Ic1cnn(-c2cccnc2)c1.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is IXLWBPWLQXWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4.C8H6IN3.C6H5BF3NO2/c15-14(16,17)13-4-3-10(6-19-13)11-7-20-21(9-11)12-2-1-5-18-8-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-9H;1-6H;1-3,12-13H.
What are the key properties of 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 752.23 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)pyridine;5-(1-pyridin-3-ylpyrazol-4-yl)-2-(trifluoromethyl)pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 158834575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).