6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

C16H13F2N3O — CID 100664303

IUPAC6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C16H13F2N3O/c17-13-3-2-11(5-14(13)18)15-6-12(22)9-21(15)16-4-1-10(7-19)8-20-16/h1-5,8,12,15,22H,6,9H2/t12-,15+/m0/s1
InChIKeyRJDQDMXVNXYZSI-SWLSCSKDSA-N
MW301.30 g/mol
LogP2.54
Rot. Bonds2

About 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 100664303) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID100664303
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)nc1
InChIInChI=1S/C16H13F2N3O/c17-13-3-2-11(5-14(13)18)15-6-12(22)9-21(15)16-4-1-10(7-19)8-20-16/h1-5,8,12,15,22H,6,9H2/t12-,15+/m0/s1
InChIKeyRJDQDMXVNXYZSI-SWLSCSKDSA-N
XLogP2.54
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (CID 100664303) is 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)nc1.
What is the InChIKey of 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is RJDQDMXVNXYZSI-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H13F2N3O/c17-13-3-2-11(5-14(13)18)15-6-12(22)9-21(15)16-4-1-10(7-19)8-20-16/h1-5,8,12,15,22H,6,9H2/t12-,15+/m0/s1.
What are the key properties of 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 301.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 100664303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).