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

C26H30FN5O6S — CID 175222437

IUPAC4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)c(CC2C3=C(CN(C(=O)O)C3)CN2C(=O)c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C26H30FN5O6S/c1-14-5-8-20(30-24(34)26(2,3)4)21(29-14)10-22-18-13-31(25(35)36)11-15(18)12-32(22)23(33)17-7-6-16(9-19(17)27)39(28,37)38/h5-9,22H,10-13H2,1-4H3,(H,30,34)(H,35,36)(H2,28,37,38)
InChIKeyIBNOAQHFKQMECD-UHFFFAOYSA-N
MW559.62 g/mol
LogP2.52
Rot. Bonds5

About 4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-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)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 175222437) has the molecular formula C26H30FN5O6S and a molecular weight of 559.62 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-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)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
PubChem CID175222437
Molecular FormulaC26H30FN5O6S
Molecular Weight559.62 g/mol
Exact Mass559.19
IUPAC Name4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)c(CC2C3=C(CN(C(=O)O)C3)CN2C(=O)c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C26H30FN5O6S/c1-14-5-8-20(30-24(34)26(2,3)4)21(29-14)10-22-18-13-31(25(35)36)11-15(18)12-32(22)23(33)17-7-6-16(9-19(17)27)39(28,37)38/h5-9,22H,10-13H2,1-4H3,(H,30,34)(H,35,36)(H2,28,37,38)
InChIKeyIBNOAQHFKQMECD-UHFFFAOYSA-N
XLogP2.52
TPSA163.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 52.52
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)-6-methyl-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)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (CID 175222437) is 4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-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)-6-methyl-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)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is Cc1ccc(NC(=O)C(C)(C)C)c(CC2C3=C(CN(C(=O)O)C3)CN2C(=O)c2ccc(S(N)(=O)=O)cc2F)n1.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-2-pyridinyl]methyl]-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is IBNOAQHFKQMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O6S/c1-14-5-8-20(30-24(34)26(2,3)4)21(29-14)10-22-18-13-31(25(35)36)11-15(18)12-32(22)23(33)17-7-6-16(9-19(17)27)39(28,37)38/h5-9,22H,10-13H2,1-4H3,(H,30,34)(H,35,36)(H2,28,37,38).
What are the key properties of 4-[[3-(2,2-dimethylpropanoylamino)-6-methyl-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)-6-methyl-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 559.62 g/mol, XLogP of 2.52, 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)-6-methyl-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 175222437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).