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

C26H27F4N5O5S — CID 145279523

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

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 145279523) has the molecular formula C26H27F4N5O5S and a molecular weight of 597.59 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-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-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 145279523
• Molecular Formula: C26H27F4N5O5S
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.17
• IUPAC Name: [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)=O)c(F)c1)C2
• InChI: InChI=1S/C26H27F4N5O5S/c1-25(2,3)23(37)33-19-7-17(26(28,29)30)8-32-20(19)13-40-24(38)35-11-15-9-34(10-16(15)12-35)22(36)14-4-5-21(41(31)39)18(27)6-14/h4-8H,9-13,31H2,1-3H3,(H,33,37)
• InChIKey: WNIAPENOXZMGIM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-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-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 145279523) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-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-(3-fluoro-4-sulfinamoylbenzoyl)-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-(3-fluoro-4-sulfinamoylbenzoyl)-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)c(F)c1)C2.

What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is WNIAPENOXZMGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O5S/c1-25(2,3)23(37)33-19-7-17(26(28,29)30)8-32-20(19)13-40-24(38)35-11-15-9-34(10-16(15)12-35)22(36)14-4-5-21(41(31)39)18(27)6-14/h4-8H,9-13,31H2,1-3H3,(H,33,37).

What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 145279523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).