(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H16FN3O2 — CID 92714141

IUPAC(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccccc2F)cc1
InChIInChI=1S/C20H16FN3O2/c1-26-14-10-8-13(9-11-14)24-19(23-17-7-3-2-6-16(17)21)18-15(20(24)25)5-4-12-22-18/h2-12,19,23H,1H3/t19-/m0/s1
InChIKeyVHFHIIREPXAUFY-IBGZPJMESA-N
MW349.37 g/mol
LogP4.00
Rot. Bonds4

About (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92714141) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92714141
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccccc2F)cc1
InChIInChI=1S/C20H16FN3O2/c1-26-14-10-8-13(9-11-14)24-19(23-17-7-3-2-6-16(17)21)18-15(20(24)25)5-4-12-22-18/h2-12,19,23H,1H3/t19-/m0/s1
InChIKeyVHFHIIREPXAUFY-IBGZPJMESA-N
XLogP4.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910366
(7S)-7-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689435
7-(2-fluoroanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582377
(7S)-7-(2-ethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714193
7-(2,4-dimethoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910356
7-(4-fluoro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20910371
(7R)-7-(3-chloro-2-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714152
(7S)-7-(2,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714215
(7R)-7-(2,4-dimethoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714585
7-(2,6-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582226
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
7-(4-chloro-2-methoxy-5-methylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582242

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92714141) is (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(N2C(=O)c3cccnc3[C@H]2Nc2ccccc2F)cc1.
What is the InChIKey of (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VHFHIIREPXAUFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-26-14-10-8-13(9-11-14)24-19(23-17-7-3-2-6-16(17)21)18-15(20(24)25)5-4-12-22-18/h2-12,19,23H,1H3/t19-/m0/s1.
What are the key properties of (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 349.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-fluoroanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92714141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).