propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate

C28H26BrF2N3O4 — CID 59158549

About propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate

propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate (PubChem CID 59158549) has the molecular formula C28H26BrF2N3O4 and a molecular weight of 586.43 g/mol. Its IUPAC name is propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate
• PubChem CID: 59158549
• Molecular Formula: C28H26BrF2N3O4
• Molecular Weight: 586.43 g/mol
• Exact Mass: 585.11
• IUPAC Name: propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccccc2)c(Br)c1N(C)CC(F)(F)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H26BrF2N3O4/c1-17(2)38-27(37)23-24(22(29)19(14-32-23)13-18-9-5-4-6-10-18)33(3)15-28(30,31)16-34-25(35)20-11-7-8-12-21(20)26(34)36/h4-12,14,17H,13,15-16H2,1-3H3
• InChIKey: AJJFNSODJPJCJC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate?

The IUPAC name of propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate (CID 59158549) is propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate?

The canonical SMILES for propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccccc2)c(Br)c1N(C)CC(F)(F)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate?

The InChIKey is AJJFNSODJPJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF2N3O4/c1-17(2)38-27(37)23-24(22(29)19(14-32-23)13-18-9-5-4-6-10-18)33(3)15-28(30,31)16-34-25(35)20-11-7-8-12-21(20)26(34)36/h4-12,14,17H,13,15-16H2,1-3H3.

What are the key properties of propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate?

propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate has a molecular weight of 586.43 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-benzyl-4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 59158549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).