(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide

C18H18N4O — CID 130345313

IUPAC(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C18H18N4O/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1
InChIKeyHYZVZPBRRRGWMC-INIZCTEOSA-N
MW306.37 g/mol
LogP2.51
Rot. Bonds3

About (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide

(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide (PubChem CID 130345313) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
PubChem CID130345313
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C18H18N4O/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1
InChIKeyHYZVZPBRRRGWMC-INIZCTEOSA-N
XLogP2.51
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.51
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

1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 130345303
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 130345272
6-chloro-N-methylpyridin-2-amine;(3S)-1-cyano-N-methyl-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;2,6-dichloropyridine;N-methyl-6-phenylpyridin-2-amine
CID 159331573
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N,1-dimethyl-N-(5-phenylpyridazin-3-yl)pyrrolidine-3-carboxamide
CID 130356631
(3S)-3-[2-oxo-2-(5-phenylpyrimidin-2-yl)ethyl]pyrrolidine-1-carbonitrile
CID 159127690
2-[(3R)-1-cyanopyrrolidin-3-yl]-N-methyl-N-(6-phenyl-2-pyridinyl)acetamide
CID 130356697
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
N-(5-bromo-2-pyridinyl)-N,1-dimethylpiperidine-4-carboxamide
CID 115274139
tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130356629
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide (CID 130345313) is (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide is CN(C(=O)[C@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1.
What is the InChIKey of (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide?
The InChIKey is HYZVZPBRRRGWMC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 130345313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).