propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate

C32H31BrFN3O7 — CID 59158381

IUPACpropan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C32H31BrFN3O7/c1-4-43-26(39)17-25(38)36(14-7-15-37-30(40)23-8-5-6-9-24(23)31(37)41)29-27(33)21(16-20-10-12-22(34)13-11-20)18-35-28(29)32(42)44-19(2)3/h5-6,8-13,18-19H,4,7,14-17H2,1-3H3
InChIKeyWFPMZUPHYZGUIG-UHFFFAOYSA-N
MW668.52 g/mol
LogP5.11
Rot. Bonds12

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

propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 59158381) has the molecular formula C32H31BrFN3O7 and a molecular weight of 668.52 g/mol. Its IUPAC name is propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID59158381
Molecular FormulaC32H31BrFN3O7
Molecular Weight668.52 g/mol
Exact Mass667.13
IUPAC Namepropan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCCOC(=O)CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C32H31BrFN3O7/c1-4-43-26(39)17-25(38)36(14-7-15-37-30(40)23-8-5-6-9-24(23)31(37)41)29-27(33)21(16-20-10-12-22(34)13-11-20)18-35-28(29)32(42)44-19(2)3/h5-6,8-13,18-19H,4,7,14-17H2,1-3H3
InChIKeyWFPMZUPHYZGUIG-UHFFFAOYSA-N
XLogP5.11
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 59158381) is propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is CCOC(=O)CC(=O)N(CCCN1C(=O)c2ccccc2C1=O)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is WFPMZUPHYZGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrFN3O7/c1-4-43-26(39)17-25(38)36(14-7-15-37-30(40)23-8-5-6-9-24(23)31(37)41)29-27(33)21(16-20-10-12-22(34)13-11-20)18-35-28(29)32(42)44-19(2)3/h5-6,8-13,18-19H,4,7,14-17H2,1-3H3.
What are the key properties of propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 668.52 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59158381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).