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

C28H24F4N4O5S2 — CID 163407871

IUPAC2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CC4(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H24F4N4O5S2/c29-19-5-4-16(10-23(19)41-12-17-11-28(17,31)32)25-18(7-15-3-6-24(20(30)8-15)43(33,39)40)22(9-14-1-2-14)36(35-25)27-34-21(13-42-27)26(37)38/h3-6,8,10,13-14,17H,1-2,7,9,11-12H2,(H,37,38)(H2,33,39,40)
InChIKeyACECJHMAHJGXGH-UHFFFAOYSA-N
MW636.65 g/mol
LogP5.20
Rot. Bonds11

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

2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163407871) has the molecular formula C28H24F4N4O5S2 and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID163407871
Molecular FormulaC28H24F4N4O5S2
Molecular Weight636.65 g/mol
Exact Mass636.11
IUPAC Name2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CC4(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C28H24F4N4O5S2/c29-19-5-4-16(10-23(19)41-12-17-11-28(17,31)32)25-18(7-15-3-6-24(20(30)8-15)43(33,39)40)22(9-14-1-2-14)36(35-25)27-34-21(13-42-27)26(37)38/h3-6,8,10,13-14,17H,1-2,7,9,11-12H2,(H,37,38)(H2,33,39,40)
InChIKeyACECJHMAHJGXGH-UHFFFAOYSA-N
XLogP5.20
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-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-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 163407871) is 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-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-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CC4(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ACECJHMAHJGXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O5S2/c29-19-5-4-16(10-23(19)41-12-17-11-28(17,31)32)25-18(7-15-3-6-24(20(30)8-15)43(33,39)40)22(9-14-1-2-14)36(35-25)27-34-21(13-42-27)26(37)38/h3-6,8,10,13-14,17H,1-2,7,9,11-12H2,(H,37,38)(H2,33,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 636.65 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-[3-[(2,2-difluorocyclopropyl)methoxy]-4-fluorophenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163407871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).