2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C18H17FN4O — CID 95726447

IUPAC2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C18H17FN4O/c19-15-5-3-13(4-6-15)7-9-23-12-16(10-17(23)24)22-18-14(11-20)2-1-8-21-18/h1-6,8,16H,7,9-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyUJMWXLBSVGDVTH-INIZCTEOSA-N
MW324.36 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile

2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 95726447) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID95726447
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C18H17FN4O/c19-15-5-3-13(4-6-15)7-9-23-12-16(10-17(23)24)22-18-14(11-20)2-1-8-21-18/h1-6,8,16H,7,9-10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyUJMWXLBSVGDVTH-INIZCTEOSA-N
XLogP2.35
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 56898054
(4S)-1-[2-(4-fluorophenyl)ethyl]-4-[(5-propan-2-ylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 95729930
(3S)-N-(2-cyanophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374311
(4S)-4-(1,4-dithiepan-6-ylamino)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 25281281
N-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 45181468
3-(2-ethylimidazol-1-yl)-N-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]propanamide
CID 56906789
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-hydroxybenzamide
CID 95720923
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
N-[(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 26397202
4-[(2,3-dimethylimidazol-4-yl)methylamino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 45231193
2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
CID 115886619
1-[2-(4-fluorophenyl)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116837872

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 95726447) is 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile is N#Cc1cccnc1N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is UJMWXLBSVGDVTH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-15-5-3-13(4-6-15)7-9-23-12-16(10-17(23)24)22-18-14(11-20)2-1-8-21-18/h1-6,8,16H,7,9-10,12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 95726447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).