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

C20H15ClFN3O2 — CID 92666247

IUPAC(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H15ClFN3O2/c1-27-14-5-2-4-13(11-14)25-19(18-15(20(25)26)6-3-9-23-18)24-12-7-8-17(22)16(21)10-12/h2-11,19,24H,1H3/t19-/m0/s1
InChIKeyJVIGHUYAZIRBAE-IBGZPJMESA-N
MW383.81 g/mol
LogP4.65
Rot. Bonds4

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

(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 92666247) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID92666247
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Name(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C20H15ClFN3O2/c1-27-14-5-2-4-13(11-14)25-19(18-15(20(25)26)6-3-9-23-18)24-12-7-8-17(22)16(21)10-12/h2-11,19,24H,1H3/t19-/m0/s1
InChIKeyJVIGHUYAZIRBAE-IBGZPJMESA-N
XLogP4.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(3-chloro-4-fluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95113543
(7S)-7-(3-methoxyanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689407
7-(3-chloro-4-methoxyanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582393
7-(2-chloro-4,6-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582111
(7S)-7-(2,4-dimethoxyanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713849
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
(7R)-7-(4-chloroanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714532
(7S)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689427
(7R)-7-(3,4-dimethylanilino)-6-(4-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92689426
(7R)-7-(3-fluoro-4-methylanilino)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714567
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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 92666247) is (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc(N2C(=O)c3cccnc3[C@H]2Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JVIGHUYAZIRBAE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-27-14-5-2-4-13(11-14)25-19(18-15(20(25)26)6-3-9-23-18)24-12-7-8-17(22)16(21)10-12/h2-11,19,24H,1H3/t19-/m0/s1.
What are the key properties of (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 383.81 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-chloro-4-fluoroanilino)-6-(3-methoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 92666247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).