2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole

C25H25FN4O — CID 46890120

IUPAC2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1cc(OCCCN2Cc3cccnc3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C25H25FN4O/c1-16-13-19(31-12-4-11-30-14-18-5-3-10-27-23(18)15-30)6-7-20(16)25-28-22-9-8-21(26)17(2)24(22)29-25/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,28,29)
InChIKeyPXEXXYIIWLQCNP-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole

2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole (PubChem CID 46890120) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole
PubChem CID46890120
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1cc(OCCCN2Cc3cccnc3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C25H25FN4O/c1-16-13-19(31-12-4-11-30-14-18-5-3-10-27-23(18)15-30)6-7-20(16)25-28-22-9-8-21(26)17(2)24(22)29-25/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,28,29)
InChIKeyPXEXXYIIWLQCNP-UHFFFAOYSA-N
XLogP5.17
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole 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-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole (CID 46890120) is 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole is Cc1cc(OCCCN2Cc3cccnc3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1.
What is the InChIKey of 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is PXEXXYIIWLQCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-16-13-19(31-12-4-11-30-14-18-5-3-10-27-23(18)15-30)6-7-20(16)25-28-22-9-8-21(26)17(2)24(22)29-25/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole?
2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 416.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propoxy]-2-methylphenyl]-5-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 46890120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).