[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

C25H26BF2N5O4 — CID 167421329

IUPAC[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(B(O)O)cn3)c2)cc1
InChIInChI=1S/C25H26BF2N5O4/c1-25(2,3)37-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(12-20-10-11-32(31-20)24(27)28)21-9-8-19(14-29-21)26(35)36/h4-11,13-15,22,24,35-36H,12H2,1-3H3
InChIKeyDWTAPCADIFXVIF-UHFFFAOYSA-N
MW509.32 g/mol
LogP3.00
Rot. Bonds8

About [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid

[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (PubChem CID 167421329) has the molecular formula C25H26BF2N5O4 and a molecular weight of 509.32 g/mol. Its IUPAC name is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
PubChem CID167421329
Molecular FormulaC25H26BF2N5O4
Molecular Weight509.32 g/mol
Exact Mass509.20
IUPAC Name[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(B(O)O)cn3)c2)cc1
InChIInChI=1S/C25H26BF2N5O4/c1-25(2,3)37-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(12-20-10-11-32(31-20)24(27)28)21-9-8-19(14-29-21)26(35)36/h4-11,13-15,22,24,35-36H,12H2,1-3H3
InChIKeyDWTAPCADIFXVIF-UHFFFAOYSA-N
XLogP3.00
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (CID 167421329) is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)c1ccc(-c2cnn(C(Cc3ccn(C(F)F)n3)c3ccc(B(O)O)cn3)c2)cc1.
What is the InChIKey of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is DWTAPCADIFXVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF2N5O4/c1-25(2,3)37-23(34)17-6-4-16(5-7-17)18-13-30-33(15-18)22(12-20-10-11-32(31-20)24(27)28)21-9-8-19(14-29-21)26(35)36/h4-11,13-15,22,24,35-36H,12H2,1-3H3.
What are the key properties of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 509.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 167421329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).