2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C33H25F2N7O7S2 — CID 164610801

IUPAC2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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(-c4cccc(Oc5nn[nH]c5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C33H25F2N7O7S2/c34-23-8-7-19(14-21(23)18-2-1-3-20(13-18)49-30-29(32(45)46)38-41-39-30)28-22(10-17-6-9-27(24(35)11-17)51(36,47)48)26(12-16-4-5-16)42(40-28)33-37-25(15-50-33)31(43)44/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyGOCUPZPWKLGEHU-UHFFFAOYSA-N
MW733.74 g/mol
LogP5.44
Rot. Bonds12

About 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164610801) has the molecular formula C33H25F2N7O7S2 and a molecular weight of 733.74 g/mol. Its IUPAC name is 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID164610801
Molecular FormulaC33H25F2N7O7S2
Molecular Weight733.74 g/mol
Exact Mass733.12
IUPAC Name2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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(-c4cccc(Oc5nn[nH]c5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C33H25F2N7O7S2/c34-23-8-7-19(14-21(23)18-2-1-3-20(13-18)49-30-29(32(45)46)38-41-39-30)28-22(10-17-6-9-27(24(35)11-17)51(36,47)48)26(12-16-4-5-16)42(40-28)33-37-25(15-50-33)31(43)44/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyGOCUPZPWKLGEHU-UHFFFAOYSA-N
XLogP5.44
TPSA216.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.74
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
CID 155937498
2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-((3-fluorobenzyl)oxy)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457578
2-(3-(3-cydopropoxy-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457872
US11247971, Cmpd ID 340
CID 163407843
US11247971, Cmpd ID 400
CID 163407871
2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 164619902
2-(5-(cyclopropylmethyl)-3-(3-(3-fluorophenoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457582
2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-(3-fluorophenoxy)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid;
CID 121457635
2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-((4-fluorobenzyl)oxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457648
2-[5-(Cyclopropylmethyl)-3-[4-fluoro-3-(4-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457685
2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-((tetrahydrofuran-2-yl)methoxy)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457699
2-[5-(Cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457707

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 164610801) is 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-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(-c4cccc(Oc5nn[nH]c5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GOCUPZPWKLGEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N7O7S2/c34-23-8-7-19(14-21(23)18-2-1-3-20(13-18)49-30-29(32(45)46)38-41-39-30)28-22(10-17-6-9-27(24(35)11-17)51(36,47)48)26(12-16-4-5-16)42(40-28)33-37-25(15-50-33)31(43)44/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41).
What are the key properties of 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 733.74 g/mol, XLogP of 5.44, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164610801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).