3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile

C22H17FN4 — CID 46207970

IUPAC3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile
SMILESC[C@@H](N)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C22H17FN4/c1-14(25)16-5-8-22-21(10-16)26-13-27(22)18-6-7-20(23)19(11-18)17-4-2-3-15(9-17)12-24/h2-11,13-14H,25H2,1H3/t14-/m1/s1
InChIKeyVLMPNRVBBILGJT-CQSZACIVSA-N
MW356.40 g/mol
LogP4.72
Rot. Bonds3

About 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile

3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile (PubChem CID 46207970) has the molecular formula C22H17FN4 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile
PubChem CID46207970
Molecular FormulaC22H17FN4
Molecular Weight356.40 g/mol
Exact Mass356.14
IUPAC Name3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile
SMILESC[C@@H](N)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2cccc(C#N)c2)c1
InChIInChI=1S/C22H17FN4/c1-14(25)16-5-8-22-21(10-16)26-13-27(22)18-6-7-20(23)19(11-18)17-4-2-3-15(9-17)12-24/h2-11,13-14H,25H2,1H3/t14-/m1/s1
InChIKeyVLMPNRVBBILGJT-CQSZACIVSA-N
XLogP4.72
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile (CID 46207970) is 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile is C[C@@H](N)c1ccc2c(c1)ncn2-c1ccc(F)c(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile?
The InChIKey is VLMPNRVBBILGJT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H17FN4/c1-14(25)16-5-8-22-21(10-16)26-13-27(22)18-6-7-20(23)19(11-18)17-4-2-3-15(9-17)12-24/h2-11,13-14H,25H2,1H3/t14-/m1/s1.
What are the key properties of 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile?
3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile has a molecular weight of 356.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(1R)-1-aminoethyl]benzimidazol-1-yl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 46207970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).