(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile

C18H16FN3O — CID 158677033

IUPAC(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H16FN3O/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20/h1-6,10,13H,7-9,11H2/t13-/m0/s1
InChIKeyPAEMGHVDNNFPOQ-ZDUSSCGKSA-N
MW309.34 g/mol
LogP3.26
Rot. Bonds4

About (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile

(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile (PubChem CID 158677033) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
PubChem CID158677033
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1
InChIInChI=1S/C18H16FN3O/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20/h1-6,10,13H,7-9,11H2/t13-/m0/s1
InChIKeyPAEMGHVDNNFPOQ-ZDUSSCGKSA-N
XLogP3.26
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
CID 159127690
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-(4-fluorophenyl)pyridine-3-carboxamide
CID 129246827
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
5-(4-fluorophenyl)pyridine-2-carboxamide
CID 150496667
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 129247135
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
[4-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104643097
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
1-(5-fluoropyridine-2-carbonyl)piperidine-3-carbonitrile
CID 104638536
N-[(1-cyanopyrrolidin-3-yl)methyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 129246902
2-(azepan-2-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 83120123

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile (CID 158677033) is (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](CC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1.
What is the InChIKey of (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
The InChIKey is PAEMGHVDNNFPOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-16-4-1-14(2-5-16)15-3-6-17(21-10-15)18(23)9-13-7-8-22(11-13)12-20/h1-6,10,13H,7-9,11H2/t13-/m0/s1.
What are the key properties of (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile?
(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile has a molecular weight of 309.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158677033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).