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

C21H16Cl2FN3O — CID 15950386

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16Cl2FN3O/c1-11-16(9-25)19(15-7-2-12(22)8-18(15)23)17-10-27(21(28)20(17)26-11)14-5-3-13(24)4-6-14/h2-8H,9-10,25H2,1H3
InChIKeyFKVLYYNFSQERBB-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.12
Rot. Bonds3

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 15950386) has the molecular formula C21H16Cl2FN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID15950386
Molecular FormulaC21H16Cl2FN3O
Molecular Weight416.28 g/mol
Exact Mass415.07
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16Cl2FN3O/c1-11-16(9-25)19(15-7-2-12(22)8-18(15)23)17-10-27(21(28)20(17)26-11)14-5-3-13(24)4-6-14/h2-8H,9-10,25H2,1H3
InChIKeyFKVLYYNFSQERBB-UHFFFAOYSA-N
XLogP5.12
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 15950386) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is FKVLYYNFSQERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O/c1-11-16(9-25)19(15-7-2-12(22)8-18(15)23)17-10-27(21(28)20(17)26-11)14-5-3-13(24)4-6-14/h2-8H,9-10,25H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 416.28 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 15950386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).