ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

C25H23FN4O3 — CID 45273766

IUPACethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1c1cc2[nH]c(-c3cccnc3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O3/c1-2-32-25(31)30-12-4-6-22(30)19-13-20-21(29-24(28-20)16-5-3-11-27-15-16)14-23(19)33-18-9-7-17(26)8-10-18/h3,5,7-11,13-15,22H,2,4,6,12H2,1H3,(H,28,29)
InChIKeyXAAFFLZWYJXBHA-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.85
Rot. Bonds5

About ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 45273766) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID45273766
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Nameethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1c1cc2[nH]c(-c3cccnc3)nc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O3/c1-2-32-25(31)30-12-4-6-22(30)19-13-20-21(29-24(28-20)16-5-3-11-27-15-16)14-23(19)33-18-9-7-17(26)8-10-18/h3,5,7-11,13-15,22H,2,4,6,12H2,1H3,(H,28,29)
InChIKeyXAAFFLZWYJXBHA-UHFFFAOYSA-N
XLogP5.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (CID 45273766) is ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1c1cc2[nH]c(-c3cccnc3)nc2cc1Oc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is XAAFFLZWYJXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-2-32-25(31)30-12-4-6-22(30)19-13-20-21(29-24(28-20)16-5-3-11-27-15-16)14-23(19)33-18-9-7-17(26)8-10-18/h3,5,7-11,13-15,22H,2,4,6,12H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?
ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-fluorophenoxy)-2-pyridin-3-yl-3H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 45273766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).