2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile

C16H13F2N3O — CID 100647104

IUPAC2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C16H13F2N3O/c17-11-1-2-14(18)13(6-11)15-7-12(22)9-21(15)16-5-10(8-19)3-4-20-16/h1-6,12,15,22H,7,9H2/t12-,15+/m0/s1
InChIKeyMEFDMFCTSYMAMW-SWLSCSKDSA-N
MW301.30 g/mol
LogP2.54
Rot. Bonds2

About 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile

2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile (PubChem CID 100647104) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
PubChem CID100647104
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C16H13F2N3O/c17-11-1-2-14(18)13(6-11)15-7-12(22)9-21(15)16-5-10(8-19)3-4-20-16/h1-6,12,15,22H,7,9H2/t12-,15+/m0/s1
InChIKeyMEFDMFCTSYMAMW-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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Related Compounds

2-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128964357
2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 129485184
6-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 128975469
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
(3S,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447288
5-(2,5-difluorophenyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 133461946
(3R,5S)-5-(2,5-difluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 129447289
2-(3-hydroxyazetidin-1-yl)pyridine-4-carbonitrile
CID 63282526
5-(2,5-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 128975508
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 129471281
(3S,5S)-5-(2,5-difluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
CID 129381401

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile (CID 100647104) is 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1.
What is the InChIKey of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is MEFDMFCTSYMAMW-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H13F2N3O/c17-11-1-2-14(18)13(6-11)15-7-12(22)9-21(15)16-5-10(8-19)3-4-20-16/h1-6,12,15,22H,7,9H2/t12-,15+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile?
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-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 2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 100647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).