ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate

C29H29BrFN3O6 — CID 143931853

About ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate

ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate (PubChem CID 143931853) has the molecular formula C29H29BrFN3O6 and a molecular weight of 614.47 g/mol. Its IUPAC name is ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate
• PubChem CID: 143931853
• Molecular Formula: C29H29BrFN3O6
• Molecular Weight: 614.47 g/mol
• Exact Mass: 613.12
• IUPAC Name: ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate
• SMILES: CCOC(=O)C(C)C(O)c1ncc(CC2C=CC(F)=CC2)c(Br)c1N(C=O)CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H29BrFN3O6/c1-3-40-29(39)17(2)26(36)24-25(23(30)19(15-32-24)14-18-8-10-20(31)11-9-18)33(16-35)12-13-34-27(37)21-6-4-5-7-22(21)28(34)38/h4-8,10-11,15-18,26,36H,3,9,12-14H2,1-2H3
• InChIKey: ZUVHQVKXAUJBKQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate?

The IUPAC name of ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate (CID 143931853) is ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate?

The canonical SMILES for ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)C(O)c1ncc(CC2C=CC(F)=CC2)c(Br)c1N(C=O)CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate?

The InChIKey is ZUVHQVKXAUJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN3O6/c1-3-40-29(39)17(2)26(36)24-25(23(30)19(15-32-24)14-18-8-10-20(31)11-9-18)33(16-35)12-13-34-27(37)21-6-4-5-7-22(21)28(34)38/h4-8,10-11,15-18,26,36H,3,9,12-14H2,1-2H3.

What are the key properties of ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate?

ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 614.47 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 143931853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).