2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide

C24H22FN3O2 — CID 71839418

IUPAC2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CC1c2ncccc2C(=O)N1Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H22FN3O2/c1-16(18-6-3-2-4-7-18)27-22(29)14-21-23-20(8-5-13-26-23)24(30)28(21)15-17-9-11-19(25)12-10-17/h2-13,16,21H,14-15H2,1H3,(H,27,29)
InChIKeyYTRXXNRCHAQHEC-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.19
Rot. Bonds6

About 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide

2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide (PubChem CID 71839418) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
PubChem CID71839418
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CC1c2ncccc2C(=O)N1Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C24H22FN3O2/c1-16(18-6-3-2-4-7-18)27-22(29)14-21-23-20(8-5-13-26-23)24(30)28(21)15-17-9-11-19(25)12-10-17/h2-13,16,21H,14-15H2,1H3,(H,27,29)
InChIKeyYTRXXNRCHAQHEC-UHFFFAOYSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide (CID 71839418) is 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CC1c2ncccc2C(=O)N1Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is YTRXXNRCHAQHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16(18-6-3-2-4-7-18)27-22(29)14-21-23-20(8-5-13-26-23)24(30)28(21)15-17-9-11-19(25)12-10-17/h2-13,16,21H,14-15H2,1H3,(H,27,29).
What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide?
2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 71839418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).