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

C22H18FN3O2 — CID 3243151

IUPAC7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O2/c1-14(27)16-6-10-18(11-7-16)25-21-20-19(3-2-12-24-20)22(28)26(21)13-15-4-8-17(23)9-5-15/h2-12,21,25H,13H2,1H3
InChIKeyRZNAJILYIMYJSC-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.19
Rot. Bonds5

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

7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3243151) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3243151
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O2/c1-14(27)16-6-10-18(11-7-16)25-21-20-19(3-2-12-24-20)22(28)26(21)13-15-4-8-17(23)9-5-15/h2-12,21,25H,13H2,1H3
InChIKeyRZNAJILYIMYJSC-UHFFFAOYSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3243151) is 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CC(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RZNAJILYIMYJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-14(27)16-6-10-18(11-7-16)25-21-20-19(3-2-12-24-20)22(28)26(21)13-15-4-8-17(23)9-5-15/h2-12,21,25H,13H2,1H3.
What are the key properties of 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 375.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylanilino)-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3243151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).