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

C17H13F2N3O2 — CID 129352349

IUPAC2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H13F2N3O2/c18-13-2-1-11(6-14(13)19)16-7-12(23)9-22(16)17(24)15-5-10(8-20)3-4-21-15/h1-6,12,16,23H,7,9H2/t12-,16+/m0/s1
InChIKeyPZOMZJCWEUFDIC-BLLLJJGKSA-N
MW329.31 g/mol
LogP2.18
Rot. Bonds2

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

2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile (PubChem CID 129352349) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
PubChem CID129352349
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H13F2N3O2/c18-13-2-1-11(6-14(13)19)16-7-12(23)9-22(16)17(24)15-5-10(8-20)3-4-21-15/h1-6,12,16,23H,7,9H2/t12-,16+/m0/s1
InChIKeyPZOMZJCWEUFDIC-BLLLJJGKSA-N
XLogP2.18
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[4-(dimethylamino)-2-pyridinyl]methanone
CID 129346643
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 100675776
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
[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone
CID 129351327
[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 128985677
[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 129346697
[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346048
[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129346049
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
5-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129352246

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile (CID 129352349) is 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile is N#Cc1ccnc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile?
The InChIKey is PZOMZJCWEUFDIC-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c18-13-2-1-11(6-14(13)19)16-7-12(23)9-22(16)17(24)15-5-10(8-20)3-4-21-15/h1-6,12,16,23H,7,9H2/t12-,16+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile?
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile has a molecular weight of 329.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 129352349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).