4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid

C26H28F3N5O6S — CID 175222444

IUPAC4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-16(26(27,28)29)10-31-19(20)9-21-18-13-33(24(37)38)11-15(18)12-34(21)22(35)14-4-6-17(7-5-14)41(30,39)40/h4-8,10,21H,9,11-13H2,1-3H3,(H,32,36)(H,37,38)(H2,30,39,40)
InChIKeyJMSUJJPGHFNJFF-UHFFFAOYSA-N
MW595.60 g/mol
LogP3.09
Rot. Bonds5

About 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid

4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 175222444) has the molecular formula C26H28F3N5O6S and a molecular weight of 595.60 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
PubChem CID175222444
Molecular FormulaC26H28F3N5O6S
Molecular Weight595.60 g/mol
Exact Mass595.17
IUPAC Name4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-16(26(27,28)29)10-31-19(20)9-21-18-13-33(24(37)38)11-15(18)12-34(21)22(35)14-4-6-17(7-5-14)41(30,39)40/h4-8,10,21H,9,11-13H2,1-3H3,(H,32,36)(H,37,38)(H2,30,39,40)
InChIKeyJMSUJJPGHFNJFF-UHFFFAOYSA-N
XLogP3.09
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (CID 175222444) is 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is JMSUJJPGHFNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-16(26(27,28)29)10-31-19(20)9-21-18-13-33(24(37)38)11-15(18)12-34(21)22(35)14-4-6-17(7-5-14)41(30,39)40/h4-8,10,21H,9,11-13H2,1-3H3,(H,32,36)(H,37,38)(H2,30,39,40).
What are the key properties of 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 595.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175222444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).