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

C30H23F5N4O6S2 — CID 121457678

IUPAC2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)o4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H23F5N4O6S2/c31-20-6-4-17(12-24(20)44-13-18-5-8-26(45-18)30(33,34)35)27-19(9-16-3-7-25(21(32)10-16)47(36,42)43)23(11-15-1-2-15)39(38-27)29-37-22(14-46-29)28(40)41/h3-8,10,12,14-15H,1-2,9,11,13H2,(H,40,41)(H2,36,42,43)
InChIKeyHRFAOGWACFGECG-UHFFFAOYSA-N
MW694.66 g/mol
LogP6.35
Rot. Bonds11

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

2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457678) has the molecular formula C30H23F5N4O6S2 and a molecular weight of 694.66 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457678
Molecular FormulaC30H23F5N4O6S2
Molecular Weight694.66 g/mol
Exact Mass694.10
IUPAC Name2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)o4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C30H23F5N4O6S2/c31-20-6-4-17(12-24(20)44-13-18-5-8-26(45-18)30(33,34)35)27-19(9-16-3-7-25(21(32)10-16)47(36,42)43)23(11-15-1-2-15)39(38-27)29-37-22(14-46-29)28(40)41/h3-8,10,12,14-15H,1-2,9,11,13H2,(H,40,41)(H2,36,42,43)
InChIKeyHRFAOGWACFGECG-UHFFFAOYSA-N
XLogP6.35
TPSA150.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]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)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457678) is 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]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-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)o4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HRFAOGWACFGECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O6S2/c31-20-6-4-17(12-24(20)44-13-18-5-8-26(45-18)30(33,34)35)27-19(9-16-3-7-25(21(32)10-16)47(36,42)43)23(11-15-1-2-15)39(38-27)29-37-22(14-46-29)28(40)41/h3-8,10,12,14-15H,1-2,9,11,13H2,(H,40,41)(H2,36,42,43).
What are the key properties of 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 694.66 g/mol, XLogP of 6.35, 11 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-[4-fluoro-3-[[5-(trifluoromethyl)furan-2-yl]methoxy]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).