4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile

C17H14F2N2O3 — CID 129480325

IUPAC4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
SMILESCc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H14F2N2O3/c1-9-13(6-12(7-20)24-9)17(23)21-8-11(22)5-16(21)14-4-10(18)2-3-15(14)19/h2-4,6,11,16,22H,5,8H2,1H3/t11-,16-/m1/s1
InChIKeyHNSAJPXYEQKLTJ-BDJLRTHQSA-N
MW332.31 g/mol
LogP2.69
Rot. Bonds2

About 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile

4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile (PubChem CID 129480325) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile.

Molecular Properties

Compound Name4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
PubChem CID129480325
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
SMILESCc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H14F2N2O3/c1-9-13(6-12(7-20)24-9)17(23)21-8-11(22)5-16(21)14-4-10(18)2-3-15(14)19/h2-4,6,11,16,22H,5,8H2,1H3/t11-,16-/m1/s1
InChIKeyHNSAJPXYEQKLTJ-BDJLRTHQSA-N
XLogP2.69
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 128964177
6-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129372569
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 129471281
[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372606
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 129372607
5-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 100670288
[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 129372613
1,3-benzodioxol-4-yl-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129372630
[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129481913
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 128990266
[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 129381211
4-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 128963862

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The IUPAC name of 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile (CID 129480325) is 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile.
What is the SMILES notation for 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The canonical SMILES for 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile is Cc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
The InChIKey is HNSAJPXYEQKLTJ-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-9-13(6-12(7-20)24-9)17(23)21-8-11(22)5-16(21)14-4-10(18)2-3-15(14)19/h2-4,6,11,16,22H,5,8H2,1H3/t11-,16-/m1/s1.
What are the key properties of 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile?
4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile has a molecular weight of 332.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile is sourced from PubChem (CID 129480325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).