2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H27F3N4O5S2 — CID 162671006

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H27F3N4O5S2/c32-23-7-5-20(14-19(23)4-6-24(33)21-9-10-43-15-21)29-22(11-18-3-8-28(25(34)12-18)45(35,41)42)27(13-17-1-2-17)38(37-29)31-36-26(16-44-31)30(39)40/h3,5,7-8,12,14,16-17,21,24H,1-2,9-11,13,15H2,(H,39,40)(H2,35,41,42)
InChIKeyWDBRUQOPGZVNLG-UHFFFAOYSA-N
MW656.71 g/mol
LogP4.89
Rot. Bonds9

About 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162671006) has the molecular formula C31H27F3N4O5S2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID162671006
Molecular FormulaC31H27F3N4O5S2
Molecular Weight656.71 g/mol
Exact Mass656.14
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H27F3N4O5S2/c32-23-7-5-20(14-19(23)4-6-24(33)21-9-10-43-15-21)29-22(11-18-3-8-28(25(34)12-18)45(35,41)42)27(13-17-1-2-17)38(37-29)31-36-26(16-44-31)30(39)40/h3,5,7-8,12,14,16-17,21,24H,1-2,9-11,13,15H2,(H,39,40)(H2,35,41,42)
InChIKeyWDBRUQOPGZVNLG-UHFFFAOYSA-N
XLogP4.89
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.71
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic 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 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162671006) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)C4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WDBRUQOPGZVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O5S2/c32-23-7-5-20(14-19(23)4-6-24(33)21-9-10-43-15-21)29-22(11-18-3-8-28(25(34)12-18)45(35,41)42)27(13-17-1-2-17)38(37-29)31-36-26(16-44-31)30(39)40/h3,5,7-8,12,14,16-17,21,24H,1-2,9-11,13,15H2,(H,39,40)(H2,35,41,42).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 656.71 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[3-fluoro-3-(oxolan-3-yl)prop-1-ynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162671006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).