1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

C18H18F2N2O2 — CID 129352333

IUPAC1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O2/c19-15-6-4-12(9-16(15)20)17-10-14(23)11-22(17)18(24)7-5-13-3-1-2-8-21-13/h1-4,6,8-9,14,17,23H,5,7,10-11H2/t14-,17+/m1/s1
InChIKeyPNXBDPNROLLBJW-PBHICJAKSA-N
MW332.35 g/mol
LogP2.63
Rot. Bonds4

About 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 129352333) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID129352333
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O2/c19-15-6-4-12(9-16(15)20)17-10-14(23)11-22(17)18(24)7-5-13-3-1-2-8-21-13/h1-4,6,8-9,14,17,23H,5,7,10-11H2/t14-,17+/m1/s1
InChIKeyPNXBDPNROLLBJW-PBHICJAKSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methoxy-2-pyridinyl)ethanone
CID 129352436
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxy-N-(2-methoxy-3-pyridinyl)pyrrolidine-1-carboxamide
CID 124880269
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-phenylmethoxypyrazin-2-yl)methanone
CID 146087168
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone
CID 129351327
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
1-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 129346094
3-(2-fluorophenoxy)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990222
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
CID 129346643

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 129352333) is 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is PNXBDPNROLLBJW-PBHICJAKSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c19-15-6-4-12(9-16(15)20)17-10-14(23)11-22(17)18(24)7-5-13-3-1-2-8-21-13/h1-4,6,8-9,14,17,23H,5,7,10-11H2/t14-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 332.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 129352333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).