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

C25H28FN5O6S — CID 175222438

IUPAC4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cccnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-19-5-4-8-28-20(19)10-21-17-13-30(24(34)35)11-14(17)12-31(21)22(32)16-7-6-15(9-18(16)26)38(27,36)37/h4-9,21H,10-13H2,1-3H3,(H,29,33)(H,34,35)(H2,27,36,37)
InChIKeySPLDDNPUNDXWOE-UHFFFAOYSA-N
MW545.59 g/mol
LogP2.21
Rot. Bonds5

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

4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 175222438) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
PubChem CID175222438
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1cccnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-19-5-4-8-28-20(19)10-21-17-13-30(24(34)35)11-14(17)12-31(21)22(32)16-7-6-15(9-18(16)26)38(27,36)37/h4-9,21H,10-13H2,1-3H3,(H,29,33)(H,34,35)(H2,27,36,37)
InChIKeySPLDDNPUNDXWOE-UHFFFAOYSA-N
XLogP2.21
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (CID 175222438) is 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-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)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is CC(C)(C)C(=O)Nc1cccnc1CC1C2=C(CN(C(=O)O)C2)CN1C(=O)c1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is SPLDDNPUNDXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-19-5-4-8-28-20(19)10-21-17-13-30(24(34)35)11-14(17)12-31(21)22(32)16-7-6-15(9-18(16)26)38(27,36)37/h4-9,21H,10-13H2,1-3H3,(H,29,33)(H,34,35)(H2,27,36,37).
What are the key properties of 4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
4-[[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 545.59 g/mol, XLogP of 2.21, 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)-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175222438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).