2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C31H28F2N4O4S2 — CID 154585731

IUPAC2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41)
InChIKeyKTCLNOGFWLXRFB-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.70
Rot. Bonds8

About 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 154585731) has the molecular formula C31H28F2N4O4S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID154585731
Molecular FormulaC31H28F2N4O4S2
Molecular Weight622.72 g/mol
Exact Mass622.15
IUPAC Name2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41)
InChIKeyKTCLNOGFWLXRFB-UHFFFAOYSA-N
XLogP5.70
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 154585731) is 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-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#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTCLNOGFWLXRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41).
What are the key properties of 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 154585731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).