2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid

C17H13F2N3O3 — CID 142526982

IUPAC2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C17H13F2N3O3/c18-17(19,16(23)24)12-3-1-2-11(8-12)10-25-13-4-5-14(20-9-13)15-6-7-21-22-15/h1-9H,10H2,(H,21,22)(H,23,24)
InChIKeySVUIMVPDOYTVFT-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.23
Rot. Bonds6

About 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid

2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid (PubChem CID 142526982) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid
PubChem CID142526982
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid
SMILESO=C(O)C(F)(F)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIInChI=1S/C17H13F2N3O3/c18-17(19,16(23)24)12-3-1-2-11(8-12)10-25-13-4-5-14(20-9-13)15-6-7-21-22-15/h1-9H,10H2,(H,21,22)(H,23,24)
InChIKeySVUIMVPDOYTVFT-UHFFFAOYSA-N
XLogP3.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid (CID 142526982) is 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid is O=C(O)C(F)(F)c1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1.
What is the InChIKey of 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid?
The InChIKey is SVUIMVPDOYTVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-17(19,16(23)24)12-3-1-2-11(8-12)10-25-13-4-5-14(20-9-13)15-6-7-21-22-15/h1-9H,10H2,(H,21,22)(H,23,24).
What are the key properties of 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid?
2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid has a molecular weight of 345.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 142526982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).