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

C28H28FN5O5S2 — CID 164609946

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H28FN5O5S2/c29-22-13-18(6-7-25(22)41(30,37)38)12-21-24(14-17-4-5-17)34(28-31-23(16-40-28)27(35)36)32-26(21)19-2-1-3-20(15-19)33-8-10-39-11-9-33/h1-3,6-7,13,15-17H,4-5,8-12,14H2,(H,35,36)(H2,30,37,38)
InChIKeyWYFIHMKPTDEJID-UHFFFAOYSA-N
MW597.69 g/mol
LogP3.86
Rot. Bonds9

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164609946) has the molecular formula C28H28FN5O5S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID164609946
Molecular FormulaC28H28FN5O5S2
Molecular Weight597.69 g/mol
Exact Mass597.15
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H28FN5O5S2/c29-22-13-18(6-7-25(22)41(30,37)38)12-21-24(14-17-4-5-17)34(28-31-23(16-40-28)27(35)36)32-26(21)19-2-1-3-20(15-19)33-8-10-39-11-9-33/h1-3,6-7,13,15-17H,4-5,8-12,14H2,(H,35,36)(H2,30,37,38)
InChIKeyWYFIHMKPTDEJID-UHFFFAOYSA-N
XLogP3.86
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 164609946) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WYFIHMKPTDEJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S2/c29-22-13-18(6-7-25(22)41(30,37)38)12-21-24(14-17-4-5-17)34(28-31-23(16-40-28)27(35)36)32-26(21)19-2-1-3-20(15-19)33-8-10-39-11-9-33/h1-3,6-7,13,15-17H,4-5,8-12,14H2,(H,35,36)(H2,30,37,38).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 597.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164609946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).