5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole

C25H31FN4O — CID 46890675

IUPAC5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCc1cc(OCCCN2CC3CCN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C25H31FN4O/c1-16-13-19(31-12-4-10-30-14-18-9-11-29(3)23(18)15-30)5-6-20(16)25-27-22-8-7-21(26)17(2)24(22)28-25/h5-8,13,18,23H,4,9-12,14-15H2,1-3H3,(H,27,28)
InChIKeyFGSBLNXBYOAEOJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.39
Rot. Bonds6

About 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole

5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 46890675) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID46890675
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCc1cc(OCCCN2CC3CCN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C25H31FN4O/c1-16-13-19(31-12-4-10-30-14-18-9-11-29(3)23(18)15-30)5-6-20(16)25-27-22-8-7-21(26)17(2)24(22)28-25/h5-8,13,18,23H,4,9-12,14-15H2,1-3H3,(H,27,28)
InChIKeyFGSBLNXBYOAEOJ-UHFFFAOYSA-N
XLogP4.39
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-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 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole (CID 46890675) is 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole is Cc1cc(OCCCN2CC3CCN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1.
What is the InChIKey of 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is FGSBLNXBYOAEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-16-13-19(31-12-4-10-30-14-18-9-11-29(3)23(18)15-30)5-6-20(16)25-27-22-8-7-21(26)17(2)24(22)28-25/h5-8,13,18,23H,4,9-12,14-15H2,1-3H3,(H,27,28).
What are the key properties of 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole?
5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole has a molecular weight of 422.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 46890675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).