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

C26H28FN5O — CID 11655227

IUPAC5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C26H28FN5O/c1-30-14-16-31(17-15-30)13-4-18-33-22-9-7-21(8-10-22)32-25-11-6-20(27)19-24(25)29-26(32)23-5-2-3-12-28-23/h2-3,5-12,19H,4,13-18H2,1H3
InChIKeyZJSYQEJWUQGGRQ-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.24
Rot. Bonds7

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

5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (PubChem CID 11655227) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
PubChem CID11655227
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole
SMILESCN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1
InChIInChI=1S/C26H28FN5O/c1-30-14-16-31(17-15-30)13-4-18-33-22-9-7-21(8-10-22)32-25-11-6-20(27)19-24(25)29-26(32)23-5-2-3-12-28-23/h2-3,5-12,19H,4,13-18H2,1H3
InChIKeyZJSYQEJWUQGGRQ-UHFFFAOYSA-N
XLogP4.24
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole (CID 11655227) is 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is CN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1.
What is the InChIKey of 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
The InChIKey is ZJSYQEJWUQGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-30-14-16-31(17-15-30)13-4-18-33-22-9-7-21(8-10-22)32-25-11-6-20(27)19-24(25)29-26(32)23-5-2-3-12-28-23/h2-3,5-12,19H,4,13-18H2,1H3.
What are the key properties of 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole?
5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole has a molecular weight of 445.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 11655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).