3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid

C22H22F2IN3O3 — CID 22244041

About 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid (PubChem CID 22244041) has the molecular formula C22H22F2IN3O3 and a molecular weight of 541.34 g/mol. Its IUPAC name is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
• PubChem CID: 22244041
• Molecular Formula: C22H22F2IN3O3
• Molecular Weight: 541.34 g/mol
• Exact Mass: 541.07
• IUPAC Name: 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CC3CN(C)CC3C2)c(F)c1F
• InChI: InChI=1S/C22H22F2IN3O3/c1-11-5-14(25)3-4-17(11)26-20-16(22(30)31)6-15(18(23)19(20)24)21(29)28-9-12-7-27(2)8-13(12)10-28/h3-6,12-13,26H,7-10H2,1-2H3,(H,30,31)
• InChIKey: LHZPLRNLPYHBMF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid?

The IUPAC name of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid (CID 22244041) is 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid.

What is the SMILES notation for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid?

The canonical SMILES for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CC3CN(C)CC3C2)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid?

The InChIKey is LHZPLRNLPYHBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2IN3O3/c1-11-5-14(25)3-4-17(11)26-20-16(22(30)31)6-15(18(23)19(20)24)21(29)28-9-12-7-27(2)8-13(12)10-28/h3-6,12-13,26H,7-10H2,1-2H3,(H,30,31).

What are the key properties of 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid?

3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid has a molecular weight of 541.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid is sourced from PubChem (CID 22244041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).