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

C22H24FN3O3 — CID 110198883

IUPAC2-(3-fluorophenyl)-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)Cc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C22H24FN3O3/c23-17-6-3-5-16(11-17)12-21(27)26-15-19(29-18-7-4-8-24-14-18)13-20(26)22(28)25-9-1-2-10-25/h3-8,11,14,19-20H,1-2,9-10,12-13,15H2/t19-,20-/m0/s1
InChIKeyKRJHRSUPYHHRLK-PMACEKPBSA-N
MW397.45 g/mol
LogP2.43
Rot. Bonds5

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

2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 110198883) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID110198883
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-(3-fluorophenyl)-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)Cc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C22H24FN3O3/c23-17-6-3-5-16(11-17)12-21(27)26-15-19(29-18-7-4-8-24-14-18)13-20(26)22(28)25-9-1-2-10-25/h3-8,11,14,19-20H,1-2,9-10,12-13,15H2/t19-,20-/m0/s1
InChIKeyKRJHRSUPYHHRLK-PMACEKPBSA-N
XLogP2.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 110198883) is 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-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)Cc1cccc(F)c1)N1CCCC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is KRJHRSUPYHHRLK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-17-6-3-5-16(11-17)12-21(27)26-15-19(29-18-7-4-8-24-14-18)13-20(26)22(28)25-9-1-2-10-25/h3-8,11,14,19-20H,1-2,9-10,12-13,15H2/t19-,20-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 397.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110198883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).