6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole

C18H11ClF2N4 — CID 90415126

IUPAC6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole
SMILESFc1cncc(Cn2cnc3ccc(-c4cc(F)ncc4Cl)cc32)c1
InChIInChI=1S/C18H11ClF2N4/c19-15-8-23-18(21)5-14(15)12-1-2-16-17(4-12)25(10-24-16)9-11-3-13(20)7-22-6-11/h1-8,10H,9H2
InChIKeyBXITWTUZOFFKOT-UHFFFAOYSA-N
MW356.76 g/mol
LogP4.47
Rot. Bonds3

About 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole

6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole (PubChem CID 90415126) has the molecular formula C18H11ClF2N4 and a molecular weight of 356.76 g/mol. Its IUPAC name is 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole
PubChem CID90415126
Molecular FormulaC18H11ClF2N4
Molecular Weight356.76 g/mol
Exact Mass356.06
IUPAC Name6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole
SMILESFc1cncc(Cn2cnc3ccc(-c4cc(F)ncc4Cl)cc32)c1
InChIInChI=1S/C18H11ClF2N4/c19-15-8-23-18(21)5-14(15)12-1-2-16-17(4-12)25(10-24-16)9-11-3-13(20)7-22-6-11/h1-8,10H,9H2
InChIKeyBXITWTUZOFFKOT-UHFFFAOYSA-N
XLogP4.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole?
The IUPAC name of 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole (CID 90415126) is 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole is Fc1cncc(Cn2cnc3ccc(-c4cc(F)ncc4Cl)cc32)c1.
What is the InChIKey of 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole?
The InChIKey is BXITWTUZOFFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4/c19-15-8-23-18(21)5-14(15)12-1-2-16-17(4-12)25(10-24-16)9-11-3-13(20)7-22-6-11/h1-8,10H,9H2.
What are the key properties of 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole?
6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole has a molecular weight of 356.76 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 90415126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).