1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H18F4N6O3S2 — CID 10188952

IUPAC1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)s3)c2)c(F)c1
InChIInChI=1S/C26H18F4N6O3S2/c1-41(38,39)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-23(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)24-33-34-25(31)40-24/h2-13H,1H3,(H2,31,34)(H,32,37)
InChIKeySOMOZKYUYBKOLN-UHFFFAOYSA-N
MW602.60 g/mol
LogP5.45
Rot. Bonds6

About 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10188952) has the molecular formula C26H18F4N6O3S2 and a molecular weight of 602.60 g/mol. Its IUPAC name is 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10188952
Molecular FormulaC26H18F4N6O3S2
Molecular Weight602.60 g/mol
Exact Mass602.08
IUPAC Name1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)s3)c2)c(F)c1
InChIInChI=1S/C26H18F4N6O3S2/c1-41(38,39)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-23(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)24-33-34-25(31)40-24/h2-13H,1H3,(H2,31,34)(H,32,37)
InChIKeySOMOZKYUYBKOLN-UHFFFAOYSA-N
XLogP5.45
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44369271
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9830932
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10505288
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632
2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-methanesulfonyl-biphenyl-4-yl)-amide
CID 44366339
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44369288
DPC 423 derivative, 4
CID 23648140

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10188952) is 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)s3)c2)c(F)c1.
What is the InChIKey of 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SOMOZKYUYBKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O3S2/c1-41(38,39)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)32-23(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)24-33-34-25(31)40-24/h2-13H,1H3,(H2,31,34)(H,32,37).
What are the key properties of 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 602.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10188952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).