2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

C23H23F2N3O3 — CID 121447329

IUPAC2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)C1
InChIInChI=1S/C23H23F2N3O3/c24-19-9-16(10-20(25)23(19)27-7-6-14(13-27)8-22(29)30)28-21-11-18(31-17-2-1-3-17)5-4-15(21)12-26-28/h4-5,9-12,14,17H,1-3,6-8,13H2,(H,29,30)
InChIKeyWLSHZXASPULFMU-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.54
Rot. Bonds6

About 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447329) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447329
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)C1
InChIInChI=1S/C23H23F2N3O3/c24-19-9-16(10-20(25)23(19)27-7-6-14(13-27)8-22(29)30)28-21-11-18(31-17-2-1-3-17)5-4-15(21)12-26-28/h4-5,9-12,14,17H,1-3,6-8,13H2,(H,29,30)
InChIKeyWLSHZXASPULFMU-UHFFFAOYSA-N
XLogP4.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-Chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid
CID 121447544
4-[4-(6-Cyclobutyloxyindazol-1-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447548
4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
CID 121447549
2-[1-[4-(6-Cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447099
1-(1-(4-Fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)piperidine-4-carboxylic acid
CID 163234064
2-[1-Methyl-6-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]indol-3-yl]acetic acid
CID 10412476
2-[6-[3-[1-Methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propoxy]indol-1-yl]acetic acid
CID 11271416
(6-{3-[2-methyl-5-(4-trifluoromethyl-phenyl)-2H-pyrazol-3-yl]-propoxy}-indol-1-yl)-acetic acid
CID 11590640
(6-{2-[2-methyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazol-3-yl]-ethoxy}-indol-1-yl)-acetic acid
CID 11597776
{6-[2-difluoromethyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-indol-1-yl}-acetic acid
CID 11598181
(6-{2-[2-methyl-5-(4-trifluoromethyl-phenyl)-2H-pyrazol-3-yl]-ethoxy}-indol-1-yl)-acetic acid
CID 11711928
{6-[2-methyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-indol-1-yl}-acetic acid
CID 11711963

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (CID 121447329) is 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-n3ncc4ccc(OC5CCC5)cc43)cc2F)C1.
What is the InChIKey of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is WLSHZXASPULFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c24-19-9-16(10-20(25)23(19)27-7-6-14(13-27)8-22(29)30)28-21-11-18(31-17-2-1-3-17)5-4-15(21)12-26-28/h4-5,9-12,14,17H,1-3,6-8,13H2,(H,29,30).
What are the key properties of 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).