8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid

C21H25FN4O2 — CID 118363667

IUPAC8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid
SMILESCn1c(N(CCCCCCCC(=O)O)c2ccc(F)cn2)nc2ccccc21
InChIInChI=1S/C21H25FN4O2/c1-25-18-10-7-6-9-17(18)24-21(25)26(19-13-12-16(22)15-23-19)14-8-4-2-3-5-11-20(27)28/h6-7,9-10,12-13,15H,2-5,8,11,14H2,1H3,(H,27,28)
InChIKeyFANMRLNEZOEPHY-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.67
Rot. Bonds10

About 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid

8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid (PubChem CID 118363667) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid
PubChem CID118363667
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid
SMILESCn1c(N(CCCCCCCC(=O)O)c2ccc(F)cn2)nc2ccccc21
InChIInChI=1S/C21H25FN4O2/c1-25-18-10-7-6-9-17(18)24-21(25)26(19-13-12-16(22)15-23-19)14-8-4-2-3-5-11-20(27)28/h6-7,9-10,12-13,15H,2-5,8,11,14H2,1H3,(H,27,28)
InChIKeyFANMRLNEZOEPHY-UHFFFAOYSA-N
XLogP4.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
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 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid?
The IUPAC name of 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid (CID 118363667) is 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid.
What is the SMILES notation for 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid?
The canonical SMILES for 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid is Cn1c(N(CCCCCCCC(=O)O)c2ccc(F)cn2)nc2ccccc21.
What is the InChIKey of 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid?
The InChIKey is FANMRLNEZOEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-25-18-10-7-6-9-17(18)24-21(25)26(19-13-12-16(22)15-23-19)14-8-4-2-3-5-11-20(27)28/h6-7,9-10,12-13,15H,2-5,8,11,14H2,1H3,(H,27,28).
What are the key properties of 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid?
8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]octanoic acid is sourced from PubChem (CID 118363667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).