2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

C23H19F2N3O3 — CID 68775339

IUPAC2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1cccnc1
InChIInChI=1S/C23H19F2N3O3/c1-13-19(29)7-5-16-20(13)23(31)28(12-14-4-6-17(24)18(25)9-14)21(16)22(30)27-11-15-3-2-8-26-10-15/h2-10,21,29H,11-12H2,1H3,(H,27,30)
InChIKeyLCYSHVAMPSCFRX-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 68775339) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID68775339
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1cccnc1
InChIInChI=1S/C23H19F2N3O3/c1-13-19(29)7-5-16-20(13)23(31)28(12-14-4-6-17(24)18(25)9-14)21(16)22(30)27-11-15-3-2-8-26-10-15/h2-10,21,29H,11-12H2,1H3,(H,27,30)
InChIKeyLCYSHVAMPSCFRX-UHFFFAOYSA-N
XLogP3.39
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (CID 68775339) is 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(F)c1)C2C(=O)NCc1cccnc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is LCYSHVAMPSCFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-13-19(29)7-5-16-20(13)23(31)28(12-14-4-6-17(24)18(25)9-14)21(16)22(30)27-11-15-3-2-8-26-10-15/h2-10,21,29H,11-12H2,1H3,(H,27,30).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68775339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).