5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole

C24H29FN4 — CID 25031984

IUPAC5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
SMILESC[C@@H]1CCCN1C1CCN(Cc2ccc(Cn3cnc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C24H29FN4/c1-18-3-2-11-29(18)22-10-12-27(16-22)14-19-4-6-20(7-5-19)15-28-17-26-23-13-21(25)8-9-24(23)28/h4-9,13,17-18,22H,2-3,10-12,14-16H2,1H3/t18-,22?/m1/s1
InChIKeyITAJFFQEBAKMJR-ZZWBGTBQSA-N
MW392.52 g/mol
LogP4.28
Rot. Bonds5

About 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole

5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole (PubChem CID 25031984) has the molecular formula C24H29FN4 and a molecular weight of 392.52 g/mol. Its IUPAC name is 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
PubChem CID25031984
Molecular FormulaC24H29FN4
Molecular Weight392.52 g/mol
Exact Mass392.24
IUPAC Name5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
SMILESC[C@@H]1CCCN1C1CCN(Cc2ccc(Cn3cnc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C24H29FN4/c1-18-3-2-11-29(18)22-10-12-27(16-22)14-19-4-6-20(7-5-19)15-28-17-26-23-13-21(25)8-9-24(23)28/h4-9,13,17-18,22H,2-3,10-12,14-16H2,1H3/t18-,22?/m1/s1
InChIKeyITAJFFQEBAKMJR-ZZWBGTBQSA-N
XLogP4.28
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The IUPAC name of 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole (CID 25031984) is 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole is C[C@@H]1CCCN1C1CCN(Cc2ccc(Cn3cnc4cc(F)ccc43)cc2)C1.
What is the InChIKey of 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
The InChIKey is ITAJFFQEBAKMJR-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H29FN4/c1-18-3-2-11-29(18)22-10-12-27(16-22)14-19-4-6-20(7-5-19)15-28-17-26-23-13-21(25)8-9-24(23)28/h4-9,13,17-18,22H,2-3,10-12,14-16H2,1H3/t18-,22?/m1/s1.
What are the key properties of 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole?
5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole has a molecular weight of 392.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[4-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 25031984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).