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

C25H28FN5O6S — CID 126720525

IUPAC[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cccnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-20-5-4-8-28-21(20)14-37-24(34)31-12-15-10-30(11-16(15)13-31)22(32)18-7-6-17(9-19(18)26)38(27,35)36/h4-9H,10-14H2,1-3H3,(H,29,33)(H2,27,35,36)
InChIKeyKHIDYCQSNFJHFP-UHFFFAOYSA-N
MW545.59 g/mol
LogP2.26
Rot. Bonds5

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

[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126720525) has the molecular formula C25H28FN5O6S and a molecular weight of 545.59 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126720525
Molecular FormulaC25H28FN5O6S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1cccnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-20-5-4-8-28-21(20)14-37-24(34)31-12-15-10-30(11-16(15)13-31)22(32)18-7-6-17(9-19(18)26)38(27,35)36/h4-9H,10-14H2,1-3H3,(H,29,33)(H2,27,35,36)
InChIKeyKHIDYCQSNFJHFP-UHFFFAOYSA-N
XLogP2.26
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

US10647719, Example 1.00
CID 126720562
US10882857, Example 4.02
CID 135331069
US10647719, Example 5.00
CID 126720505
US10738053, Example 1.00
CID 126720733
US11059794, Example 1.02
CID 135331084
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate;N,N-dimethylformamide
CID 16196463
[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
[5,6-Dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126720495
[3-(2,2-Dimethylpropanoylamino)-5-(trifluoromethyl)pyridin-2-yl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126720500
[6-Chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,6-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126720501
[6-Chloro-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 126720502
[3-(2,2-Dimethylpropanoylamino)-5-(trifluoromethyl)pyridin-2-yl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126720508

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126720525) is [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1cccnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is KHIDYCQSNFJHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O6S/c1-25(2,3)23(33)29-20-5-4-8-28-21(20)14-37-24(34)31-12-15-10-30(11-16(15)13-31)22(32)18-7-6-17(9-19(18)26)38(27,35)36/h4-9H,10-14H2,1-3H3,(H,29,33)(H2,27,35,36).
What are the key properties of [3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 2.26, 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)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126720525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).