7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C20H14Br2FN3O — CID 20866747

IUPAC7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2C(Nc2ccc(Br)cc2Br)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H14Br2FN3O/c21-13-5-8-17(16(22)10-13)25-19-18-15(2-1-9-24-18)20(27)26(19)11-12-3-6-14(23)7-4-12/h1-10,19,25H,11H2
InChIKeyRZDOVRAITJHXJQ-UHFFFAOYSA-N
MW491.16 g/mol
LogP5.51
Rot. Bonds4

About 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 20866747) has the molecular formula C20H14Br2FN3O and a molecular weight of 491.16 g/mol. Its IUPAC name is 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID20866747
Molecular FormulaC20H14Br2FN3O
Molecular Weight491.16 g/mol
Exact Mass488.95
IUPAC Name7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2C(Nc2ccc(Br)cc2Br)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H14Br2FN3O/c21-13-5-8-17(16(22)10-13)25-19-18-15(2-1-9-24-18)20(27)26(19)11-12-3-6-14(23)7-4-12/h1-10,19,25H,11H2
InChIKeyRZDOVRAITJHXJQ-UHFFFAOYSA-N
XLogP5.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 20866747) is 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2C(Nc2ccc(Br)cc2Br)N1Cc1ccc(F)cc1.
What is the InChIKey of 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RZDOVRAITJHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2FN3O/c21-13-5-8-17(16(22)10-13)25-19-18-15(2-1-9-24-18)20(27)26(19)11-12-3-6-14(23)7-4-12/h1-10,19,25H,11H2.
What are the key properties of 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 491.16 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dibromoanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 20866747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).