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

C30H23F3N4O5S2 — CID 121457635

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H23F3N4O5S2/c31-19-2-1-3-20(14-19)42-26-13-18(7-8-22(26)32)28-21(10-17-6-9-27(23(33)11-17)44(34,40)41)25(12-16-4-5-16)37(36-28)30-35-24(15-43-30)29(38)39/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,38,39)(H2,34,40,41)
InChIKeyUACMDFRHXGCQKU-UHFFFAOYSA-N
MW640.67 g/mol
LogP6.09
Rot. Bonds10

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457635) has the molecular formula C30H23F3N4O5S2 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)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-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457635
Molecular FormulaC30H23F3N4O5S2
Molecular Weight640.67 g/mol
Exact Mass640.11
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H23F3N4O5S2/c31-19-2-1-3-20(14-19)42-26-13-18(7-8-22(26)32)28-21(10-17-6-9-27(23(33)11-17)44(34,40)41)25(12-16-4-5-16)37(36-28)30-35-24(15-43-30)29(38)39/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,38,39)(H2,34,40,41)
InChIKeyUACMDFRHXGCQKU-UHFFFAOYSA-N
XLogP6.09
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)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-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457635) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)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-(3-fluorophenoxy)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-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4cccc(F)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UACMDFRHXGCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O5S2/c31-19-2-1-3-20(14-19)42-26-13-18(7-8-22(26)32)28-21(10-17-6-9-27(23(33)11-17)44(34,40)41)25(12-16-4-5-16)37(36-28)30-35-24(15-43-30)29(38)39/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,38,39)(H2,34,40,41).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 640.67 g/mol, XLogP of 6.09, 10 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-(3-fluorophenoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).