ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

C23H20FN3O3 — CID 3242059

IUPACethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-30-23(29)16-7-11-18(12-8-16)26-21-20-19(4-3-13-25-20)22(28)27(21)14-15-5-9-17(24)10-6-15/h3-13,21,26H,2,14H2,1H3
InChIKeyKZZAKABOUFRVGU-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.16
Rot. Bonds6

About ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (PubChem CID 3242059) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
PubChem CID3242059
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Nameethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-30-23(29)16-7-11-18(12-8-16)26-21-20-19(4-3-13-25-20)22(28)27(21)14-15-5-9-17(24)10-6-15/h3-13,21,26H,2,14H2,1H3
InChIKeyKZZAKABOUFRVGU-UHFFFAOYSA-N
XLogP4.16
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
Tcmdc-123821
CID 279858
7-[(4-acetylphenyl)amino]-6-(4-fluorobenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3243151
Nampt activator-1
CID 969968
pyridin-3-ylmethyl N-[[4-[(5-fluoro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
CID 156781194
Ethyl 4-(pyridin-2-ylmethylcarbamoylamino)benzoate
CID 6466060
Ethyl 4-(3-(pyridin-3-ylmethyl)ureido)benzoate
CID 6470978
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
Ethyl 4-(4-acetylpiperazin-1-yl)-3-[(pyridin-3-ylcarbonyl)amino]benzoate
CID 3163313
6-(4-ethoxyphenyl)-7-[(4-fluorophenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3238114
ethyl 2-{[(1-ethyl-6-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]amino}benzoate
CID 3241563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (CID 3242059) is ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is CCOC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The InChIKey is KZZAKABOUFRVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-2-30-23(29)16-7-11-18(12-8-16)26-21-20-19(4-3-13-25-20)22(28)27(21)14-15-5-9-17(24)10-6-15/h3-13,21,26H,2,14H2,1H3.
What are the key properties of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate has a molecular weight of 405.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is sourced from PubChem (CID 3242059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).