[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C21H24FN3O4S — CID 110198972

IUPAC[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCCC1
InChIInChI=1S/C21H24FN3O4S/c22-19-8-2-1-6-16(19)15-30(27,28)25-14-18(29-17-7-5-9-23-13-17)12-20(25)21(26)24-10-3-4-11-24/h1-2,5-9,13,18,20H,3-4,10-12,14-15H2/t18-,20-/m0/s1
InChIKeyOMBPLMNIIVPOIU-ICSRJNTNSA-N
MW433.51 g/mol
LogP2.19
Rot. Bonds6

About [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110198972) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID110198972
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCCC1
InChIInChI=1S/C21H24FN3O4S/c22-19-8-2-1-6-16(19)15-30(27,28)25-14-18(29-17-7-5-9-23-13-17)12-20(25)21(26)24-10-3-4-11-24/h1-2,5-9,13,18,20H,3-4,10-12,14-15H2/t18-,20-/m0/s1
InChIKeyOMBPLMNIIVPOIU-ICSRJNTNSA-N
XLogP2.19
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198960
2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198898
[(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)-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-[(2-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidine-2-carboxamide
CID 167773559
[(2S,4S)-4-pyridin-3-yloxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198902
[(2S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198924
[(2R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-pyridin-3-yloxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196990
[(2S,4S)-4-pyridin-3-yloxy-1-(quinoline-6-carbonyl)pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198913
1-[(2-fluorophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine
CID 120763880

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 110198972) is [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)Cc1ccccc1F)N1CCCC1.
What is the InChIKey of [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OMBPLMNIIVPOIU-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c22-19-8-2-1-6-16(19)15-30(27,28)25-14-18(29-17-7-5-9-23-13-17)12-20(25)21(26)24-10-3-4-11-24/h1-2,5-9,13,18,20H,3-4,10-12,14-15H2/t18-,20-/m0/s1.
What are the key properties of [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 433.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(2-fluorophenyl)methylsulfonyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).