propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C26H23BrFN3O4 — CID 59158379

IUPACpropan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23BrFN3O4/c1-15(2)35-26(34)23-22(21(27)17(14-30-23)13-16-7-9-18(28)10-8-16)29-11-12-31-24(32)19-5-3-4-6-20(19)25(31)33/h3-10,14-15,29H,11-13H2,1-2H3
InChIKeyGBQAGNHDKUDEEU-UHFFFAOYSA-N
MW540.39 g/mol
LogP4.85
Rot. Bonds8

About propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 59158379) has the molecular formula C26H23BrFN3O4 and a molecular weight of 540.39 g/mol. Its IUPAC name is propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID59158379
Molecular FormulaC26H23BrFN3O4
Molecular Weight540.39 g/mol
Exact Mass539.09
IUPAC Namepropan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H23BrFN3O4/c1-15(2)35-26(34)23-22(21(27)17(14-30-23)13-16-7-9-18(28)10-8-16)29-11-12-31-24(32)19-5-3-4-6-20(19)25(31)33/h3-10,14-15,29H,11-13H2,1-2H3
InChIKeyGBQAGNHDKUDEEU-UHFFFAOYSA-N
XLogP4.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 59158379) is propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is GBQAGNHDKUDEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN3O4/c1-15(2)35-26(34)23-22(21(27)17(14-30-23)13-16-7-9-18(28)10-8-16)29-11-12-31-24(32)19-5-3-4-6-20(19)25(31)33/h3-10,14-15,29H,11-13H2,1-2H3.
What are the key properties of propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 540.39 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59158379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).