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

C27H24F2N4O5S2 — CID 121457872

IUPAC2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
InChIKeyAOCZTOCUQOZJKJ-UHFFFAOYSA-N
MW586.64 g/mol
LogP4.70
Rot. Bonds10

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

2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457872) has the molecular formula C27H24F2N4O5S2 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457872
Molecular FormulaC27H24F2N4O5S2
Molecular Weight586.64 g/mol
Exact Mass586.12
IUPAC Name2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37)
InChIKeyAOCZTOCUQOZJKJ-UHFFFAOYSA-N
XLogP4.70
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(5-(cyclopropylmethyl)-3-(4-fluoro-3-((5-(trifluoromethyl)furan-2-yl)methoxy)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 694.9 (M + H)+, LCMS RT = 1.20 min.
CID 121457678
US11247971, Cmpd ID 340
CID 163407843
US11247971, Cmpd ID 400
CID 163407871
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
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-(3-(3-(pyridin-3-ylmethoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457569
2-(5-(cyclopropylmethyl)-3-(3-(3-fluorophenoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457582
2-(3-(3-(pyridin-2-ylmethoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457587
2-[3-Phenyl-4-(4-sulfamoylphenoxy)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457599
2-(3-(3-phenoxyphenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 532.9(M + H)+ LCMS RT = 0.98 min.
CID 121457609
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457872) is 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-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-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AOCZTOCUQOZJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O5S2/c28-19-7-4-16(12-23(19)38-17-5-6-17)25-18(9-15-3-8-24(20(29)10-15)40(30,36)37)22(11-14-1-2-14)33(32-25)27-31-21(13-39-27)26(34)35/h3-4,7-8,10,12-14,17H,1-2,5-6,9,11H2,(H,34,35)(H2,30,36,37).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 586.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(3-cyclopropyloxy-4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).