ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

C23H20FN3O3 — CID 92713811

IUPACethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N[C@@H]1c2ncccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-30-23(29)17-6-3-4-8-19(17)26-21-20-18(7-5-13-25-20)22(28)27(21)14-15-9-11-16(24)12-10-15/h3-13,21,26H,2,14H2,1H3/t21-/m0/s1
InChIKeyHVXPMBGYEZZFRC-NRFANRHFSA-N
MW405.43 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate

ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (PubChem CID 92713811) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
PubChem CID92713811
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Nameethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N[C@@H]1c2ncccc2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-30-23(29)17-6-3-4-8-19(17)26-21-20-18(7-5-13-25-20)22(28)27(21)14-15-9-11-16(24)12-10-15/h3-13,21,26H,2,14H2,1H3/t21-/m0/s1
InChIKeyHVXPMBGYEZZFRC-NRFANRHFSA-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 2-[[(7S)-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 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 22582305
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773
2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 22582261
2-[[(7S)-6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 92714356
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713801
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582066
7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866747
(7S)-7-(3,4-difluoroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713773
(7R)-6-[(4-fluorophenyl)methyl]-7-(4-methoxy-2-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713736
7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(7S)-7-[3-(dimethylamino)-4-methylanilino]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate (CID 92713811) is ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is CCOC(=O)c1ccccc1N[C@@H]1c2ncccc2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
The InChIKey is HVXPMBGYEZZFRC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-2-30-23(29)17-6-3-4-8-19(17)26-21-20-18(7-5-13-25-20)22(28)27(21)14-15-9-11-16(24)12-10-15/h3-13,21,26H,2,14H2,1H3/t21-/m0/s1.
What are the key properties of ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate?
ethyl 2-[[(7S)-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 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate is sourced from PubChem (CID 92713811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).