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

C26H28F3N5O6S — CID 126720562

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyJLJPPAFQJMGWJP-UHFFFAOYSA-N
MW595.60 g/mol
LogP3.14
Rot. Bonds5

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

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126720562) has the molecular formula C26H28F3N5O6S and a molecular weight of 595.60 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126720562
Molecular FormulaC26H28F3N5O6S
Molecular Weight595.60 g/mol
Exact Mass595.17
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyJLJPPAFQJMGWJP-UHFFFAOYSA-N
XLogP3.14
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126720562) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JLJPPAFQJMGWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O6S/c1-25(2,3)23(36)32-20-8-18(26(27,28)29)9-31-21(20)14-40-24(37)34-12-16-10-33(11-17(16)13-34)22(35)15-4-6-19(7-5-15)41(30,38)39/h4-9H,10-14H2,1-3H3,(H,32,36)(H2,30,38,39).
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 595.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126720562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).