1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

C27H29FN4O — CID 11711947

IUPAC1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H29FN4O/c1-19-7-8-20(2)31(19)16-5-17-33-23-12-10-22(11-13-23)32-26-14-9-21(28)18-25(26)30-27(32)24-6-3-4-15-29-24/h3-4,6,9-15,18-20H,5,7-8,16-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyOLAAQSCYHCAGCO-WOJBJXKFSA-N
MW444.55 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (PubChem CID 11711947) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
PubChem CID11711947
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1
InChIInChI=1S/C27H29FN4O/c1-19-7-8-20(2)31(19)16-5-17-33-23-12-10-22(11-13-23)32-26-14-9-21(28)18-25(26)30-27(32)24-6-3-4-15-29-24/h3-4,6,9-15,18-20H,5,7-8,16-17H2,1-2H3/t19-,20-/m1/s1
InChIKeyOLAAQSCYHCAGCO-WOJBJXKFSA-N
XLogP5.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (CID 11711947) is 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-n2c(-c3ccccn3)nc3cc(F)ccc32)cc1.
What is the InChIKey of 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The InChIKey is OLAAQSCYHCAGCO-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-19-7-8-20(2)31(19)16-5-17-33-23-12-10-22(11-13-23)32-26-14-9-21(28)18-25(26)30-27(32)24-6-3-4-15-29-24/h3-4,6,9-15,18-20H,5,7-8,16-17H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole has a molecular weight of 444.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 11711947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).