5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C16H13F2N3O2 — CID 129471281

IUPAC5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C16H13F2N3O2/c17-10-1-2-13(18)12(4-10)15-5-11(22)8-21(15)16(23)14-3-9(6-19)7-20-14/h1-4,7,11,15,20,22H,5,8H2/t11-,15+/m0/s1
InChIKeyDECCWTJYJNWVPK-XHDPSFHLSA-N
MW317.30 g/mol
LogP2.11
Rot. Bonds2

About 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 129471281) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID129471281
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C16H13F2N3O2/c17-10-1-2-13(18)12(4-10)15-5-11(22)8-21(15)16(23)14-3-9(6-19)7-20-14/h1-4,7,11,15,20,22H,5,8H2/t11-,15+/m0/s1
InChIKeyDECCWTJYJNWVPK-XHDPSFHLSA-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

6-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129372569
5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129398034
4-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 129480325
[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 97140209
[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 129372613
[(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
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 128990266
5-[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 100670288
4-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]furan-2-carboxamide
CID 128963862
[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 128990162
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 129471281) is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1.
What is the InChIKey of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is DECCWTJYJNWVPK-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-10-1-2-13(18)12(4-10)15-5-11(22)8-21(15)16(23)14-3-9(6-19)7-20-14/h1-4,7,11,15,20,22H,5,8H2/t11-,15+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-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 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 129471281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).