2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H21F2N7O7S2 — CID 164619902

IUPAC2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4nn[nH]c4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C27H21F2N7O7S2/c28-16-5-4-14(10-20(16)43-24-23(26(39)40)32-35-33-24)22-15(7-13-3-6-21(17(29)8-13)45(30,41)42)19(9-12-1-2-12)36(34-22)27-31-18(11-44-27)25(37)38/h3-6,8,10-12H,1-2,7,9H2,(H,37,38)(H,39,40)(H2,30,41,42)(H,32,33,35)
InChIKeyDBJCYAKNWIURTJ-UHFFFAOYSA-N
MW657.64 g/mol
LogP3.77
Rot. Bonds11

About 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164619902) has the molecular formula C27H21F2N7O7S2 and a molecular weight of 657.64 g/mol. Its IUPAC name is 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID164619902
Molecular FormulaC27H21F2N7O7S2
Molecular Weight657.64 g/mol
Exact Mass657.09
IUPAC Name2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4nn[nH]c4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C27H21F2N7O7S2/c28-16-5-4-14(10-20(16)43-24-23(26(39)40)32-35-33-24)22-15(7-13-3-6-21(17(29)8-13)45(30,41)42)19(9-12-1-2-12)36(34-22)27-31-18(11-44-27)25(37)38/h3-6,8,10-12H,1-2,7,9H2,(H,37,38)(H,39,40)(H2,30,41,42)(H,32,33,35)
InChIKeyDBJCYAKNWIURTJ-UHFFFAOYSA-N
XLogP3.77
TPSA216.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 164619902) is 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4nn[nH]c4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DBJCYAKNWIURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O7S2/c28-16-5-4-14(10-20(16)43-24-23(26(39)40)32-35-33-24)22-15(7-13-3-6-21(17(29)8-13)45(30,41)42)19(9-12-1-2-12)36(34-22)27-31-18(11-44-27)25(37)38/h3-6,8,10-12H,1-2,7,9H2,(H,37,38)(H,39,40)(H2,30,41,42)(H,32,33,35).
What are the key properties of 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 657.64 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(5-carboxy-1H-triazol-4-yl)oxy]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164619902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).