2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

C22H24FN3O4 — CID 110198898

IUPAC2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C22H24FN3O4/c23-16-5-7-17(8-6-16)29-15-21(27)26-14-19(30-18-4-3-9-24-13-18)12-20(26)22(28)25-10-1-2-11-25/h3-9,13,19-20H,1-2,10-12,14-15H2/t19-,20-/m0/s1
InChIKeyVUEMODMCYPOOOE-PMACEKPBSA-N
MW413.45 g/mol
LogP2.27
Rot. Bonds6

About 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110198898) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110198898
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C22H24FN3O4/c23-16-5-7-17(8-6-16)29-15-21(27)26-14-19(30-18-4-3-9-24-13-18)12-20(26)22(28)25-10-1-2-11-25/h3-9,13,19-20H,1-2,10-12,14-15H2/t19-,20-/m0/s1
InChIKeyVUEMODMCYPOOOE-PMACEKPBSA-N
XLogP2.27
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
[(2S,4S)-1-(pyridine-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198917
[(2S,4S)-1-(4-methoxybenzoyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198878
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]-2-phenoxyethanone
CID 110196877
[(2S,4S)-1-(furan-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198919
[(2S,4S)-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198873
[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198924
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902
[(2S,4S)-4-pyridin-3-yloxy-1-(quinoline-6-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198913
[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198972
[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198960

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110198898) is 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is O=C([C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)COc1ccc(F)cc1)N1CCCC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VUEMODMCYPOOOE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-16-5-7-17(8-6-16)29-15-21(27)26-14-19(30-18-4-3-9-24-13-18)12-20(26)22(28)25-10-1-2-11-25/h3-9,13,19-20H,1-2,10-12,14-15H2/t19-,20-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 413.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110198898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).