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

C31H27FN4O4S2 — CID 156568282

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)cc1
InChIInChI=1S/C31H27FN4O4S2/c1-18-2-8-21(9-3-18)24-16-22(10-13-26(24)32)29-25(14-19-6-11-23(12-7-19)42(33,39)40)28(15-20-4-5-20)36(35-29)31-34-27(17-41-31)30(37)38/h2-3,6-13,16-17,20H,4-5,14-15H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyFKERUWBBIXEJRA-UHFFFAOYSA-N
MW602.71 g/mol
LogP6.00
Rot. Bonds9

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568282) has the molecular formula C31H27FN4O4S2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156568282
Molecular FormulaC31H27FN4O4S2
Molecular Weight602.71 g/mol
Exact Mass602.15
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)cc1
InChIInChI=1S/C31H27FN4O4S2/c1-18-2-8-21(9-3-18)24-16-22(10-13-26(24)32)29-25(14-19-6-11-23(12-7-19)42(33,39)40)28(15-20-4-5-20)36(35-29)31-34-27(17-41-31)30(37)38/h2-3,6-13,16-17,20H,4-5,14-15H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyFKERUWBBIXEJRA-UHFFFAOYSA-N
XLogP6.00
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.00
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-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568282) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(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-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)ccc2F)cc1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FKERUWBBIXEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S2/c1-18-2-8-21(9-3-18)24-16-22(10-13-26(24)32)29-25(14-19-6-11-23(12-7-19)42(33,39)40)28(15-20-4-5-20)36(35-29)31-34-27(17-41-31)30(37)38/h2-3,6-13,16-17,20H,4-5,14-15H2,1H3,(H,37,38)(H2,33,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 602.71 g/mol, XLogP of 6.00, 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-(4-methylphenyl)phenyl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).