6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C25H24ClFN4O2 — CID 171528329

IUPAC6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC/N=C/c1cc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc(C(C)(C)O)c1N
InChIInChI=1S/C25H24ClFN4O2/c1-25(2,33)19-8-14(7-16(11-29-3)23(19)28)15-9-20(26)18(21(27)10-15)12-31-13-22-17(24(31)32)5-4-6-30-22/h4-11,33H,12-13,28H2,1-3H3/b29-11+
InChIKeyWZVMHBXZKNXCDX-VPUKRXIYSA-N
MW466.94 g/mol
LogP4.56
Rot. Bonds5

About 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 171528329) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID171528329
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC/N=C/c1cc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc(C(C)(C)O)c1N
InChIInChI=1S/C25H24ClFN4O2/c1-25(2,33)19-8-14(7-16(11-29-3)23(19)28)15-9-20(26)18(21(27)10-15)12-31-13-22-17(24(31)32)5-4-6-30-22/h4-11,33H,12-13,28H2,1-3H3/b29-11+
InChIKeyWZVMHBXZKNXCDX-VPUKRXIYSA-N
XLogP4.56
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]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 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 171528329) is 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is C/N=C/c1cc(-c2cc(F)c(CN3Cc4ncccc4C3=O)c(Cl)c2)cc(C(C)(C)O)c1N.
What is the InChIKey of 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WZVMHBXZKNXCDX-VPUKRXIYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-25(2,33)19-8-14(7-16(11-29-3)23(19)28)15-9-20(26)18(21(27)10-15)12-31-13-22-17(24(31)32)5-4-6-30-22/h4-11,33H,12-13,28H2,1-3H3/b29-11+.
What are the key properties of 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 466.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 171528329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).