1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

C24H21FN4O2 — CID 45267725

IUPAC1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(F)c1
InChIInChI=1S/C24H21FN4O2/c1-15(30)29-11-5-9-22(29)18-13-20-21(28-24(27-20)19-8-2-3-10-26-19)14-23(18)31-17-7-4-6-16(25)12-17/h2-4,6-8,10,12-14,22H,5,9,11H2,1H3,(H,27,28)
InChIKeyJNWABOCNQRJLAV-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.24
Rot. Bonds4

About 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone

1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 45267725) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID45267725
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(F)c1
InChIInChI=1S/C24H21FN4O2/c1-15(30)29-11-5-9-22(29)18-13-20-21(28-24(27-20)19-8-2-3-10-26-19)14-23(18)31-17-7-4-6-16(25)12-17/h2-4,6-8,10,12-14,22H,5,9,11H2,1H3,(H,27,28)
InChIKeyJNWABOCNQRJLAV-UHFFFAOYSA-N
XLogP5.24
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone (CID 45267725) is 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(F)c1.
What is the InChIKey of 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JNWABOCNQRJLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-15(30)29-11-5-9-22(29)18-13-20-21(28-24(27-20)19-8-2-3-10-26-19)14-23(18)31-17-7-4-6-16(25)12-17/h2-4,6-8,10,12-14,22H,5,9,11H2,1H3,(H,27,28).
What are the key properties of 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone?
1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 416.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(3-fluorophenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45267725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).