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

C21H18FN3O2 — CID 3238114

IUPAC6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyDXDHCNAJXKSPND-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.39
Rot. Bonds5

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

6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3238114) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3238114
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyDXDHCNAJXKSPND-UHFFFAOYSA-N
XLogP4.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3238114) is 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DXDHCNAJXKSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 363.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-7-(4-fluoroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3238114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).