1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H16F3N7O4S — CID 10165413

IUPAC1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIInChI=1S/C22H16F3N7O4S/c23-22(24,25)18-9-16(32(31-18)14-5-3-4-12(8-14)19(26)33)20(34)30-21-28-10-13(11-29-21)15-6-1-2-7-17(15)37(27,35)36/h1-11H,(H2,26,33)(H2,27,35,36)(H,28,29,30,34)
InChIKeyYYIHUAWKLBYNAQ-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.35
Rot. Bonds6

About 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10165413) has the molecular formula C22H16F3N7O4S and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10165413
Molecular FormulaC22H16F3N7O4S
Molecular Weight531.48 g/mol
Exact Mass531.09
IUPAC Name1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1
InChIInChI=1S/C22H16F3N7O4S/c23-22(24,25)18-9-16(32(31-18)14-5-3-4-12(8-14)19(26)33)20(34)30-21-28-10-13(11-29-21)15-6-1-2-7-17(15)37(27,35)36/h1-11H,(H2,26,33)(H2,27,35,36)(H,28,29,30,34)
InChIKeyYYIHUAWKLBYNAQ-UHFFFAOYSA-N
XLogP2.35
TPSA175.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-aminoisoquinolin-7-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9892106
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CID 10228720
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 9982428
N-[5-(2-Sulfamoylphenyl)-2-pyrimidinyl]-1-(3-amidinophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10119254
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 10719336
2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 18549309
2-(3-Methanesulfonyl-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 20595088
2-(3-fluoronaphthalen-2-yl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 21366553
2-(3-Fluoro-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 21366554
2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44528947
2,6-difluoro-N-[3-[3-[2-(3-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529208
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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10165413) is 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NC(=O)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1.
What is the InChIKey of 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YYIHUAWKLBYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O4S/c23-22(24,25)18-9-16(32(31-18)14-5-3-4-12(8-14)19(26)33)20(34)30-21-28-10-13(11-29-21)15-6-1-2-7-17(15)37(27,35)36/h1-11H,(H2,26,33)(H2,27,35,36)(H,28,29,30,34).
What are the key properties of 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)pyrimidin-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10165413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).