ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

C33H36FN3O5 — CID 71197896

IUPACethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C(=O)NC2C(C)C)C1c1ccc(C(=O)NCC2=CCCO2)cc1
InChIInChI=1S/C33H36FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h6-8,10-15,19,26,29,36H,4-5,9,16-18H2,1-3H3,(H,35,38)(H,37,39)
InChIKeyUJFMJYNZJKJGQY-UHFFFAOYSA-N
MW573.67 g/mol
LogP4.41
Rot. Bonds10

About ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 71197896) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID71197896
Molecular FormulaC33H36FN3O5
Molecular Weight573.67 g/mol
Exact Mass573.26
IUPAC Nameethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C(=O)NC2C(C)C)C1c1ccc(C(=O)NCC2=CCCO2)cc1
InChIInChI=1S/C33H36FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h6-8,10-15,19,26,29,36H,4-5,9,16-18H2,1-3H3,(H,35,38)(H,37,39)
InChIKeyUJFMJYNZJKJGQY-UHFFFAOYSA-N
XLogP4.41
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(2,3-dihydrofuran-5-yl)ethyl]benzoate
CID 71086384
ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-4,4a,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 91491063
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 9-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-11-[2-(4-fluorophenyl)ethyl]-7,7-dioxo-7λ6-thia-6,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),10-diene-10-carboxylate
CID 176673452
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl (4R)-4-ethyl-6-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7877964
ethyl 4-[[2-(4-fluorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 108902202
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-4-[6-(furan-2-ylmethylcarbamoyl)-3-pyridinyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11628371
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139755755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 71197896) is ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)C1=C(CCc2ccc(F)cc2)NC2=C(C(=O)NC2C(C)C)C1c1ccc(C(=O)NCC2=CCCO2)cc1.
What is the InChIKey of ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is UJFMJYNZJKJGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-4-41-33(40)27-25(16-9-20-7-14-23(34)15-8-20)36-30-28(32(39)37-29(30)19(2)3)26(27)21-10-12-22(13-11-21)31(38)35-18-24-6-5-17-42-24/h6-8,10-15,19,26,29,36H,4-5,9,16-18H2,1-3H3,(H,35,38)(H,37,39).
What are the key properties of ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,3-dihydrofuran-5-ylmethylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-1,4,6,7-tetrahydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 71197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).