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

C28H21F3N4O4S3 — CID 156907414

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H21F3N4O4S3/c29-19-5-4-16(12-17(19)23-6-8-25(31)41-23)26-18(9-15-3-7-24(20(30)10-15)42(32,38)39)22(11-14-1-2-14)35(34-26)28-33-21(13-40-28)27(36)37/h3-8,10,12-14H,1-2,9,11H2,(H,36,37)(H2,32,38,39)
InChIKeySAQBJHOVLUXMPF-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.03
Rot. Bonds9

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156907414) has the molecular formula C28H21F3N4O4S3 and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)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-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156907414
Molecular FormulaC28H21F3N4O4S3
Molecular Weight630.70 g/mol
Exact Mass630.07
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H21F3N4O4S3/c29-19-5-4-16(12-17(19)23-6-8-25(31)41-23)26-18(9-15-3-7-24(20(30)10-15)42(32,38)39)22(11-14-1-2-14)35(34-26)28-33-21(13-40-28)27(36)37/h3-8,10,12-14H,1-2,9,11H2,(H,36,37)(H2,32,38,39)
InChIKeySAQBJHOVLUXMPF-UHFFFAOYSA-N
XLogP6.03
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[5-(cyclopropylmethyl)-3-[3-(3,5-difluorophenyl)-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139465368
CID 162304859
CID 162304859
2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162644159
2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 163407858
CID 145116580
CID 145116580
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568282
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461913
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162649333
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457699
2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 175375933
2-[5-(cyclopropylmethyl)-3-[3-[2-(3,5-dimethylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139465392

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)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-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156907414) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)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-(5-fluorothiophen-2-yl)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-(5-fluorothiophen-2-yl)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(-c4ccc(F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SAQBJHOVLUXMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O4S3/c29-19-5-4-16(12-17(19)23-6-8-25(31)41-23)26-18(9-15-3-7-24(20(30)10-15)42(32,38)39)22(11-14-1-2-14)35(34-26)28-33-21(13-40-28)27(36)37/h3-8,10,12-14H,1-2,9,11H2,(H,36,37)(H2,32,38,39).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 630.70 g/mol, XLogP of 6.03, 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-(5-fluorothiophen-2-yl)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156907414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).