[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

C17H16BF3N8O2 — CID 167422747

IUPAC[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCn1nnc(F)c1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(B(O)O)cn2)c1
InChIInChI=1S/C17H16BF3N8O2/c1-27-15(16(19)25-26-27)11-6-24-28(9-11)14(4-10-5-23-29(8-10)17(20)21)13-3-2-12(7-22-13)18(30)31/h2-3,5-9,14,17,30-31H,4H2,1H3
InChIKeyOYMPLUSJNRCHMI-UHFFFAOYSA-N
MW432.18 g/mol
LogP0.32
Rot. Bonds7

About [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (PubChem CID 167422747) has the molecular formula C17H16BF3N8O2 and a molecular weight of 432.18 g/mol. Its IUPAC name is [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
PubChem CID167422747
Molecular FormulaC17H16BF3N8O2
Molecular Weight432.18 g/mol
Exact Mass432.14
IUPAC Name[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCn1nnc(F)c1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(B(O)O)cn2)c1
InChIInChI=1S/C17H16BF3N8O2/c1-27-15(16(19)25-26-27)11-6-24-28(9-11)14(4-10-5-23-29(8-10)17(20)21)13-3-2-12(7-22-13)18(30)31/h2-3,5-9,14,17,30-31H,4H2,1H3
InChIKeyOYMPLUSJNRCHMI-UHFFFAOYSA-N
XLogP0.32
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
CID 155804555
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
US10189845, Example 48
CID 121390964
US10189845, Example 138
CID 121391056
US10189845, Example 111
CID 121391091
US10189845, Example 211A
CID 121391103
US10189845, Example 212B
CID 121391121
US10144738, Example 17
CID 130339304
US10730880, Example 211
CID 132230342
US11530210, Example 39
CID 155388658
3-[4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]pyridine
CID 132224407

Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (CID 167422747) is [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is Cn1nnc(F)c1-c1cnn(C(Cc2cnn(C(F)F)c2)c2ccc(B(O)O)cn2)c1.
What is the InChIKey of [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is OYMPLUSJNRCHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BF3N8O2/c1-27-15(16(19)25-26-27)11-6-24-28(9-11)14(4-10-5-23-29(8-10)17(20)21)13-3-2-12(7-22-13)18(30)31/h2-3,5-9,14,17,30-31H,4H2,1H3.
What are the key properties of [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
[6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 432.18 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 167422747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).