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

C31H24F2N4O4S3 — CID 139465358

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIInChI=1S/C31H24F2N4O4S3/c1-17-2-8-22(43-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-42-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41)
InChIKeyADUJCIPBWYSFQX-UHFFFAOYSA-N
MW650.75 g/mol
LogP5.93
Rot. Bonds8

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139465358) has the molecular formula C31H24F2N4O4S3 and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-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-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID139465358
Molecular FormulaC31H24F2N4O4S3
Molecular Weight650.75 g/mol
Exact Mass650.09
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIInChI=1S/C31H24F2N4O4S3/c1-17-2-8-22(43-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-42-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41)
InChIKeyADUJCIPBWYSFQX-UHFFFAOYSA-N
XLogP5.93
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-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-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 139465358) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-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-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-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-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ADUJCIPBWYSFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4S3/c1-17-2-8-22(43-17)9-6-20-15-21(7-10-24(20)32)29-23(12-19-5-11-28(25(33)13-19)44(34,40)41)27(14-18-3-4-18)37(36-29)31-35-26(16-42-31)30(38)39/h2,5,7-8,10-11,13,15-16,18H,3-4,12,14H2,1H3,(H,38,39)(H2,34,40,41).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 650.75 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139465358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).