6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole

C26H22ClFN4 — CID 141418250

IUPAC6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole
SMILESFc1cccc(Cn2cnc3ccc(C4=CCN(CCc5ccccn5)C=C4Cl)cc32)c1
InChIInChI=1S/C26H22ClFN4/c27-24-17-31(12-9-22-6-1-2-11-29-22)13-10-23(24)20-7-8-25-26(15-20)32(18-30-25)16-19-4-3-5-21(28)14-19/h1-8,10-11,14-15,17-18H,9,12-13,16H2
InChIKeyBBPWRJCRZYVGDD-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.64
Rot. Bonds6

About 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole

6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole (PubChem CID 141418250) has the molecular formula C26H22ClFN4 and a molecular weight of 444.94 g/mol. Its IUPAC name is 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole
PubChem CID141418250
Molecular FormulaC26H22ClFN4
Molecular Weight444.94 g/mol
Exact Mass444.15
IUPAC Name6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole
SMILESFc1cccc(Cn2cnc3ccc(C4=CCN(CCc5ccccn5)C=C4Cl)cc32)c1
InChIInChI=1S/C26H22ClFN4/c27-24-17-31(12-9-22-6-1-2-11-29-22)13-10-23(24)20-7-8-25-26(15-20)32(18-30-25)16-19-4-3-5-21(28)14-19/h1-8,10-11,14-15,17-18H,9,12-13,16H2
InChIKeyBBPWRJCRZYVGDD-UHFFFAOYSA-N
XLogP5.64
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole?
The IUPAC name of 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole (CID 141418250) is 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole.
What is the SMILES notation for 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole?
The canonical SMILES for 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole is Fc1cccc(Cn2cnc3ccc(C4=CCN(CCc5ccccn5)C=C4Cl)cc32)c1.
What is the InChIKey of 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole?
The InChIKey is BBPWRJCRZYVGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4/c27-24-17-31(12-9-22-6-1-2-11-29-22)13-10-23(24)20-7-8-25-26(15-20)32(18-30-25)16-19-4-3-5-21(28)14-19/h1-8,10-11,14-15,17-18H,9,12-13,16H2.
What are the key properties of 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole?
6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole has a molecular weight of 444.94 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-1-(2-pyridin-2-ylethyl)-2H-pyridin-4-yl]-1-[(3-fluorophenyl)methyl]benzimidazole is sourced from PubChem (CID 141418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).