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

C33H30F2N4O5S2 — CID 175273599

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

2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175273599) has the molecular formula C33H30F2N4O5S2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175273599
• Molecular Formula: C33H30F2N4O5S2
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.16
• IUPAC Name: 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c(OC)cc2F)c1
• InChI: InChI=1S/C33H30F2N4O5S2/c1-3-18-5-4-6-21(11-18)22-15-24(29(44-2)16-25(22)34)31-23(12-20-9-10-30(26(35)13-20)46(36,42)43)28(14-19-7-8-19)39(38-31)33-37-27(17-45-33)32(40)41/h4-6,9-11,13,15-17,19H,3,7-8,12,14H2,1-2H3,(H,40,41)(H2,36,42,43)
• InChIKey: SNMGNKAASXUJKX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 175273599) is 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-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-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CCc1cccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c(OC)cc2F)c1.

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

The InChIKey is SNMGNKAASXUJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O5S2/c1-3-18-5-4-6-21(11-18)22-15-24(29(44-2)16-25(22)34)31-23(12-20-9-10-30(26(35)13-20)46(36,42)43)28(14-19-7-8-19)39(38-31)33-37-27(17-45-33)32(40)41/h4-6,9-11,13,15-17,19H,3,7-8,12,14H2,1-2H3,(H,40,41)(H2,36,42,43).

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

2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 664.76 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclopropylmethyl)-3-[5-(3-ethylphenyl)-4-fluoro-2-methoxyphenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175273599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).