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

C29H28F2N4O6S2 — CID 121457699

IUPAC2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C29H28F2N4O6S2/c30-21-7-6-18(13-25(21)41-14-19-2-1-9-40-19)27-20(10-17-5-8-26(22(31)11-17)43(32,38)39)24(12-16-3-4-16)35(34-27)29-33-23(15-42-29)28(36)37/h5-8,11,13,15-16,19H,1-4,9-10,12,14H2,(H,36,37)(H2,32,38,39)
InChIKeyUSWVPIKTBQTYBO-UHFFFAOYSA-N
MW630.70 g/mol
LogP4.72
Rot. Bonds11

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

2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457699) has the molecular formula C29H28F2N4O6S2 and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)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-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457699
Molecular FormulaC29H28F2N4O6S2
Molecular Weight630.70 g/mol
Exact Mass630.14
IUPAC Name2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C29H28F2N4O6S2/c30-21-7-6-18(13-25(21)41-14-19-2-1-9-40-19)27-20(10-17-5-8-26(22(31)11-17)43(32,38)39)24(12-16-3-4-16)35(34-27)29-33-23(15-42-29)28(36)37/h5-8,11,13,15-16,19H,1-4,9-10,12,14H2,(H,36,37)(H2,32,38,39)
InChIKeyUSWVPIKTBQTYBO-UHFFFAOYSA-N
XLogP4.72
TPSA146.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)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-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457699) is 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)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-(oxolan-2-ylmethoxy)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-(oxolan-2-ylmethoxy)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(OCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is USWVPIKTBQTYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O6S2/c30-21-7-6-18(13-25(21)41-14-19-2-1-9-40-19)27-20(10-17-5-8-26(22(31)11-17)43(32,38)39)24(12-16-3-4-16)35(34-27)29-33-23(15-42-29)28(36)37/h5-8,11,13,15-16,19H,1-4,9-10,12,14H2,(H,36,37)(H2,32,38,39).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 630.70 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(oxolan-2-ylmethoxy)phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).