3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H22F2N2O2 — CID 138668247

IUPAC3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1cccc(F)c1F)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C21H22F2N2O2/c1-12-14(9-13-5-4-6-16(22)20(13)23)10-15-17(24-12)11-25(21(15)27)18-7-2-3-8-19(18)26/h4-6,10,18-19,26H,2-3,7-9,11H2,1H3/t18-,19-/m0/s1
InChIKeyMHEJZHJMILELIH-OALUTQOASA-N
MW372.42 g/mol
LogP3.52
Rot. Bonds3

About 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138668247) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138668247
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(cc1Cc1cccc(F)c1F)C(=O)N([C@H]1CCCC[C@@H]1O)C2
InChIInChI=1S/C21H22F2N2O2/c1-12-14(9-13-5-4-6-16(22)20(13)23)10-15-17(24-12)11-25(21(15)27)18-7-2-3-8-19(18)26/h4-6,10,18-19,26H,2-3,7-9,11H2,1H3/t18-,19-/m0/s1
InChIKeyMHEJZHJMILELIH-OALUTQOASA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one 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 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138668247) is 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(cc1Cc1cccc(F)c1F)C(=O)N([C@H]1CCCC[C@@H]1O)C2.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MHEJZHJMILELIH-OALUTQOASA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-12-14(9-13-5-4-6-16(22)20(13)23)10-15-17(24-12)11-25(21(15)27)18-7-2-3-8-19(18)26/h4-6,10,18-19,26H,2-3,7-9,11H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 372.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138668247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).