[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C43H49Cl5FN9O9S — CID 156579221

About [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 156579221) has the molecular formula C43H49Cl5FN9O9S and a molecular weight of 1064.25 g/mol. Its IUPAC name is [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• PubChem CID: 156579221
• Molecular Formula: C43H49Cl5FN9O9S
• Molecular Weight: 1064.25 g/mol
• Exact Mass: 1061.18
• IUPAC Name: [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• SMILES: CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2.CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(CNC2)C1.Cl
• InChI: InChI=1S/C25H26Cl2FN5O6S.C18H22Cl2N4O3.ClH/c1-25(2,3)23(35)31-19-7-17(26)21(27)30-20(19)12-39-24(36)33-10-13-8-32(9-14(13)11-33)22(34)16-5-4-15(6-18(16)28)40(29,37)38;1-18(2,3)16(25)23-13-4-12(19)15(20)22-14(13)9-27-17(26)24-7-10-5-21-6-11(10)8-24;/h4-7H,8-12H2,1-3H3,(H,31,35)(H2,29,37,38);4,21H,5-9H2,1-3H3,(H,23,25);1H
• InChIKey: SWUDJSSBNARDTD-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 235.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.25
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The IUPAC name of [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 156579221) is [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

What is the SMILES notation for [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The canonical SMILES for [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2.CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(CNC2)C1.Cl.

What is the InChIKey of [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The InChIKey is SWUDJSSBNARDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O6S.C18H22Cl2N4O3.ClH/c1-25(2,3)23(35)31-19-7-17(26)21(27)30-20(19)12-39-24(36)33-10-13-8-32(9-14(13)11-33)22(34)16-5-4-15(6-18(16)28)40(29,37)38;1-18(2,3)16(25)23-13-4-12(19)15(20)22-14(13)9-27-17(26)24-7-10-5-21-6-11(10)8-24;/h4-7H,8-12H2,1-3H3,(H,31,35)(H2,29,37,38);4,21H,5-9H2,1-3H3,(H,23,25);1H.

What are the key properties of [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 1064.25 g/mol, XLogP of 7.21, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2-fluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;[5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 156579221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).