(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H15FN4O3 — CID 92713739

IUPAC(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c21-14-8-6-13(7-9-14)12-24-19(18-17(20(24)26)5-2-10-22-18)23-15-3-1-4-16(11-15)25(27)28/h1-11,19,23H,12H2/t19-/m0/s1
InChIKeyCDYYIHZRJSVHLW-IBGZPJMESA-N
MW378.36 g/mol
LogP3.90
Rot. Bonds5

About (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92713739) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92713739
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2[C@@H](Nc2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3/c21-14-8-6-13(7-9-14)12-24-19(18-17(20(24)26)5-2-10-22-18)23-15-3-1-4-16(11-15)25(27)28/h1-11,19,23H,12H2/t19-/m0/s1
InChIKeyCDYYIHZRJSVHLW-IBGZPJMESA-N
XLogP3.90
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(3-chloroanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582054
(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
(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714353
7-(2-methoxy-4-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46359761
methyl 4-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713801
6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 46261899
(7R)-6-(4-methylphenyl)-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92669360
7-(2-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582066
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866653
(7R)-7-(3-ethylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714293

Frequently Asked Questions

What is the IUPAC name of (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92713739) is (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2[C@@H](Nc2cccc([N+](=O)[O-])c2)N1Cc1ccc(F)cc1.
What is the InChIKey of (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CDYYIHZRJSVHLW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-14-8-6-13(7-9-14)12-24-19(18-17(20(24)26)5-2-10-22-18)23-15-3-1-4-16(11-15)25(27)28/h1-11,19,23H,12H2/t19-/m0/s1.
What are the key properties of (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 378.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[(4-fluorophenyl)methyl]-7-(3-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92713739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).