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

C34H34F2N4O4S2 — CID 163407858

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

2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163407858) has the molecular formula C34H34F2N4O4S2 and a molecular weight of 664.80 g/mol. Its IUPAC name is 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 163407858
• Molecular Formula: C34H34F2N4O4S2
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.20
• IUPAC Name: 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C4C5CC6CC(C5)CC4C6)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C34H34F2N4O4S2/c35-26-5-4-21(15-24(26)31-22-8-19-7-20(10-22)11-23(31)9-19)32-25(12-18-3-6-30(27(36)13-18)46(37,43)44)29(14-17-1-2-17)40(39-32)34-38-28(16-45-34)33(41)42/h3-6,13,15-17,19-20,22-23,31H,1-2,7-12,14H2,(H,41,42)(H2,37,43,44)
• InChIKey: GCNJRWLIUJQNES-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-adamantyl)-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-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 163407858) is 2-[3-[3-(2-adamantyl)-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-adamantyl)-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-adamantyl)-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(C4C5CC6CC(C5)CC4C6)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

What is the InChIKey of 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GCNJRWLIUJQNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O4S2/c35-26-5-4-21(15-24(26)31-22-8-19-7-20(10-22)11-23(31)9-19)32-25(12-18-3-6-30(27(36)13-18)46(37,43)44)29(14-17-1-2-17)40(39-32)34-38-28(16-45-34)33(41)42/h3-6,13,15-17,19-20,22-23,31H,1-2,7-12,14H2,(H,41,42)(H2,37,43,44).

What are the key properties of 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 664.80 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-adamantyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163407858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).