4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

C16H13F2N3O2 — CID 100675776

IUPAC4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c[nH]1
InChIInChI=1S/C16H13F2N3O2/c17-13-2-1-9(4-14(13)18)15-5-12(22)8-21(15)16(23)10-3-11(6-19)20-7-10/h1-4,7,12,15,20,22H,5,8H2/t12-,15+/m1/s1
InChIKeyBXPYSRFJYYSYQZ-DOMZBBRYSA-N
MW317.30 g/mol
LogP2.11
Rot. Bonds2

About 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (PubChem CID 100675776) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
PubChem CID100675776
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c[nH]1
InChIInChI=1S/C16H13F2N3O2/c17-13-2-1-9(4-14(13)18)15-5-12(22)8-21(15)16(23)10-3-11(6-19)20-7-10/h1-4,7,12,15,20,22H,5,8H2/t12-,15+/m1/s1
InChIKeyBXPYSRFJYYSYQZ-DOMZBBRYSA-N
XLogP2.11
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129352246
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
CID 129352349
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 129346697
3-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129351513
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 128990290
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 128985677
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
5-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 129352473
[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346048

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (CID 100675776) is 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c[nH]1.
What is the InChIKey of 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is BXPYSRFJYYSYQZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-13-2-1-9(4-14(13)18)15-5-12(22)8-21(15)16(23)10-3-11(6-19)20-7-10/h1-4,7,12,15,20,22H,5,8H2/t12-,15+/m1/s1.
What are the key properties of 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 317.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 100675776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).