2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol

C21H18ClFN4O — CID 86298874

IUPAC2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol
SMILESOCCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C21H18ClFN4O/c22-18-11-25-21(24-6-7-28)10-17(18)15-4-5-19-20(9-15)27(13-26-19)12-14-2-1-3-16(23)8-14/h1-5,8-11,13,28H,6-7,12H2,(H,24,25)
InChIKeyIIQWCZWBTKDPNZ-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.34
Rot. Bonds6

About 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol

2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol (PubChem CID 86298874) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol
PubChem CID86298874
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol
SMILESOCCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C21H18ClFN4O/c22-18-11-25-21(24-6-7-28)10-17(18)15-4-5-19-20(9-15)27(13-26-19)12-14-2-1-3-16(23)8-14/h1-5,8-11,13,28H,6-7,12H2,(H,24,25)
InChIKeyIIQWCZWBTKDPNZ-UHFFFAOYSA-N
XLogP4.34
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol (CID 86298874) is 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol is OCCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is IIQWCZWBTKDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c22-18-11-25-21(24-6-7-28)10-17(18)15-4-5-19-20(9-15)27(13-26-19)12-14-2-1-3-16(23)8-14/h1-5,8-11,13,28H,6-7,12H2,(H,24,25).
What are the key properties of 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol?
2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 396.85 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 86298874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).