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

C30H28F2N4O4S2 — CID 121461658

IUPAC2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIInChI=1S/C30H28F2N4O4S2/c1-2-3-4-5-6-20-16-21(10-11-23(20)31)28-22(13-19-9-12-27(24(32)14-19)42(33,39)40)26(15-18-7-8-18)36(35-28)30-34-25(17-41-30)29(37)38/h9-12,14,16-18H,2-4,7-8,13,15H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyKCQRMZVWKDOQFN-UHFFFAOYSA-N
MW610.71 g/mol
LogP5.70
Rot. Bonds10

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

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461658) has the molecular formula C30H28F2N4O4S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-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-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461658
Molecular FormulaC30H28F2N4O4S2
Molecular Weight610.71 g/mol
Exact Mass610.15
IUPAC Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIInChI=1S/C30H28F2N4O4S2/c1-2-3-4-5-6-20-16-21(10-11-23(20)31)28-22(13-19-9-12-27(24(32)14-19)42(33,39)40)26(15-18-7-8-18)36(35-28)30-34-25(17-41-30)29(37)38/h9-12,14,16-18H,2-4,7-8,13,15H2,1H3,(H,37,38)(H2,33,39,40)
InChIKeyKCQRMZVWKDOQFN-UHFFFAOYSA-N
XLogP5.70
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-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-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461658) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-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-hex-1-ynylphenyl)-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-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CCCCC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KCQRMZVWKDOQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4S2/c1-2-3-4-5-6-20-16-21(10-11-23(20)31)28-22(13-19-9-12-27(24(32)14-19)42(33,39)40)26(15-18-7-8-18)36(35-28)30-34-25(17-41-30)29(37)38/h9-12,14,16-18H,2-4,7-8,13,15H2,1H3,(H,37,38)(H2,33,39,40).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-hex-1-ynylphenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).