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

C26H26F2N6O6S — CID 126720490

IUPAC[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1cc(F)c(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C26H26F2N6O6S/c1-26(2,3)24(36)32-20-4-14(7-29)8-31-21(20)13-40-25(37)34-11-15-9-33(10-16(15)12-34)23(35)17-5-19(28)22(6-18(17)27)41(30,38)39/h4-6,8H,9-13H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyAZFLZKYAFIGXSQ-UHFFFAOYSA-N
MW588.59 g/mol
LogP2.27
Rot. Bonds5

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

[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126720490) has the molecular formula C26H26F2N6O6S and a molecular weight of 588.59 g/mol. Its IUPAC name is [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126720490
Molecular FormulaC26H26F2N6O6S
Molecular Weight588.59 g/mol
Exact Mass588.16
IUPAC Name[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1cc(F)c(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C26H26F2N6O6S/c1-26(2,3)24(36)32-20-4-14(7-29)8-31-21(20)13-40-25(37)34-11-15-9-33(10-16(15)12-34)23(35)17-5-19(28)22(6-18(17)27)41(30,38)39/h4-6,8H,9-13H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyAZFLZKYAFIGXSQ-UHFFFAOYSA-N
XLogP2.27
TPSA175.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126720490) is [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1cc(C#N)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1cc(F)c(S(N)(=O)=O)cc1F)C2.
What is the InChIKey of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is AZFLZKYAFIGXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O6S/c1-26(2,3)24(36)32-20-4-14(7-29)8-31-21(20)13-40-25(37)34-11-15-9-33(10-16(15)12-34)23(35)17-5-19(28)22(6-18(17)27)41(30,38)39/h4-6,8H,9-13H2,1-3H3,(H,32,36)(H2,30,38,39).
What are the key properties of [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 588.59 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,5-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126720490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).