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

C30H24F2N4O4S2 — CID 121461775

IUPAC2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H24F2N4O4S2/c31-23-10-9-20(15-21(23)19-4-2-1-3-5-19)28-22(12-18-8-11-27(24(32)13-18)42(33,39)40)26(14-17-6-7-17)36(35-28)30-34-25(16-41-30)29(37)38/h1-5,8-11,13,15-17H,6-7,12,14H2,(H,37,38)(H2,33,39,40)
InChIKeyBKYJCDTWBVQLTK-UHFFFAOYSA-N
MW606.68 g/mol
LogP5.83
Rot. Bonds9

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

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461775) has the molecular formula C30H24F2N4O4S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-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-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461775
Molecular FormulaC30H24F2N4O4S2
Molecular Weight606.68 g/mol
Exact Mass606.12
IUPAC Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H24F2N4O4S2/c31-23-10-9-20(15-21(23)19-4-2-1-3-5-19)28-22(12-18-8-11-27(24(32)13-18)42(33,39)40)26(14-17-6-7-17)36(35-28)30-34-25(16-41-30)29(37)38/h1-5,8-11,13,15-17H,6-7,12,14H2,(H,37,38)(H2,33,39,40)
InChIKeyBKYJCDTWBVQLTK-UHFFFAOYSA-N
XLogP5.83
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-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-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461775) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BKYJCDTWBVQLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O4S2/c31-23-10-9-20(15-21(23)19-4-2-1-3-5-19)28-22(12-18-8-11-27(24(32)13-18)42(33,39)40)26(14-17-6-7-17)36(35-28)30-34-25(16-41-30)29(37)38/h1-5,8-11,13,15-17H,6-7,12,14H2,(H,37,38)(H2,33,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 606.68 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).