5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole

C28H31FN4O — CID 44580338

IUPAC5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C28H31FN4O/c1-20(2)21-13-16-32(19-21)15-5-17-34-24-10-8-23(9-11-24)33-27-12-7-22(29)18-26(27)31-28(33)25-6-3-4-14-30-25/h3-4,6-12,14,18,20-21H,5,13,15-17,19H2,1-2H3/t21-/m1/s1
InChIKeySCAVCNGNYHPFKS-OAQYLSRUSA-N
MW458.58 g/mol
LogP5.97
Rot. Bonds8

About 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole

5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (PubChem CID 44580338) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
PubChem CID44580338
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C28H31FN4O/c1-20(2)21-13-16-32(19-21)15-5-17-34-24-10-8-23(9-11-24)33-27-12-7-22(29)18-26(27)31-28(33)25-6-3-4-14-30-25/h3-4,6-12,14,18,20-21H,5,13,15-17,19H2,1-2H3/t21-/m1/s1
InChIKeySCAVCNGNYHPFKS-OAQYLSRUSA-N
XLogP5.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.97
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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Related Compounds

Raf265
CID 11656518
Etodesnitazene
CID 149797386
1-phenyl-5-propoxy-1H-1,3-benzodiazole
CID 5328498
dimethyl({3-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]propyl})amine
CID 5328507
dimethyl({4-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]butyl})amine
CID 5328508
5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511
1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
CID 5329413
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341234

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (CID 44580338) is 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is CC(C)[C@@H]1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1.
What is the InChIKey of 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The InChIKey is SCAVCNGNYHPFKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-20(2)21-13-16-32(19-21)15-5-17-34-24-10-8-23(9-11-24)33-27-12-7-22(29)18-26(27)31-28(33)25-6-3-4-14-30-25/h3-4,6-12,14,18,20-21H,5,13,15-17,19H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole has a molecular weight of 458.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-[3-[(3S)-3-propan-2-ylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 44580338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).