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

C32H31FN4O5 — CID 11628371

IUPACethyl (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
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)nc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C32H31FN4O5/c1-4-41-32(40)26-23(13-9-19-7-11-21(33)12-8-19)36-29-27(31(39)37-28(29)18(2)3)25(26)20-10-14-24(34-16-20)30(38)35-17-22-6-5-15-42-22/h5-8,10-12,14-16,18,28H,4,9,13,17H2,1-3H3,(H,35,38)(H,37,39)/t28-/m0/s1
InChIKeyGPTCETBIBBTGJQ-NDEPHWFRSA-N
MW570.62 g/mol
LogP5.21
Rot. Bonds10

About 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

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 (PubChem CID 11628371) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11628371
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC Nameethyl (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
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)nc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C32H31FN4O5/c1-4-41-32(40)26-23(13-9-19-7-11-21(33)12-8-19)36-29-27(31(39)37-28(29)18(2)3)25(26)20-10-14-24(34-16-20)30(38)35-17-22-6-5-15-42-22/h5-8,10-12,14-16,18,28H,4,9,13,17H2,1-3H3,(H,35,38)(H,37,39)/t28-/m0/s1
InChIKeyGPTCETBIBBTGJQ-NDEPHWFRSA-N
XLogP5.21
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl 5-carbamoyl-6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 25000227
methyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11692405
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
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109187509
6-fluoro-N-(furan-2-ylmethyl)quinoline-2-carboxamide
CID 110464446
propyl 2-(2-cyclohexylethyl)-4-[4-(furan-2-ylmethylcarbamoyl)phenyl]-5-hydroxy-7-propan-2-yl-6H-pyrrolo[3,4-b]pyridine-3-carboxylate
CID 136641465
5-[2-(4-fluorophenyl)ethyl]-1-N-(furan-2-ylmethyl)-3-propylbenzene-1,2-dicarboxamide
CID 174647720
5-(2,4-difluoroanilino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109187626
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109187796
N-[(4-fluorophenyl)methyl]-5-(furan-2-ylmethylamino)pyrazine-2-carboxamide
CID 109279474
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8511954
5-(cyclopentylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109182359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)NCc3ccco3)nc1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of 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?
The InChIKey is GPTCETBIBBTGJQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-4-41-32(40)26-23(13-9-19-7-11-21(33)12-8-19)36-29-27(31(39)37-28(29)18(2)3)25(26)20-10-14-24(34-16-20)30(38)35-17-22-6-5-15-42-22/h5-8,10-12,14-16,18,28H,4,9,13,17H2,1-3H3,(H,35,38)(H,37,39)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 570.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11628371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).