3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

C23H23F2N3O3 — CID 57410982

IUPAC3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4CC(F)(F)C4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H23F2N3O3/c1-22(2,21(29)30)13-31-17-6-3-14(4-7-17)18-8-5-15(11-26-18)20-27-12-19(28-20)16-9-23(24,25)10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLCXFQWQBTMONQC-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.14
Rot. Bonds7

About 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 57410982) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID57410982
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3ncc(C4CC(F)(F)C4)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C23H23F2N3O3/c1-22(2,21(29)30)13-31-17-6-3-14(4-7-17)18-8-5-15(11-26-18)20-27-12-19(28-20)16-9-23(24,25)10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLCXFQWQBTMONQC-UHFFFAOYSA-N
XLogP5.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (CID 57410982) is 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3ncc(C4CC(F)(F)C4)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is LCXFQWQBTMONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-22(2,21(29)30)13-31-17-6-3-14(4-7-17)18-8-5-15(11-26-18)20-27-12-19(28-20)16-9-23(24,25)10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 57410982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).