4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid

C26H22ClF3N2O5 — CID 59508744

IUPAC4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2cnn3ccccc23)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H22ClF3N2O5/c1-15(25(35,26(28,29)30)20-13-31-32-10-4-3-5-22(20)32)19-9-8-18(12-21(19)27)37-14-17-7-6-16(24(33)34)11-23(17)36-2/h3-13,15,35H,14H2,1-2H3,(H,33,34)
InChIKeyUDEXLZYTAHOXMK-UHFFFAOYSA-N
MW534.92 g/mol
LogP5.83
Rot. Bonds8

About 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid

4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 59508744) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid
PubChem CID59508744
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2cnn3ccccc23)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H22ClF3N2O5/c1-15(25(35,26(28,29)30)20-13-31-32-10-4-3-5-22(20)32)19-9-8-18(12-21(19)27)37-14-17-7-6-16(24(33)34)11-23(17)36-2/h3-13,15,35H,14H2,1-2H3,(H,33,34)
InChIKeyUDEXLZYTAHOXMK-UHFFFAOYSA-N
XLogP5.83
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid (CID 59508744) is 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1ccc(C(C)C(O)(c2cnn3ccccc23)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid?
The InChIKey is UDEXLZYTAHOXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-15(25(35,26(28,29)30)20-13-31-32-10-4-3-5-22(20)32)19-9-8-18(12-21(19)27)37-14-17-7-6-16(24(33)34)11-23(17)36-2/h3-13,15,35H,14H2,1-2H3,(H,33,34).
What are the key properties of 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid?
4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 534.92 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 59508744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).