(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide

C26H31N5O2 — CID 156894702

IUPAC(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)N2CCC2)c2cccnc2)cc1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)20-9-11-21(12-10-20)31(24(32)22-8-5-14-30(22)18-27)23(19-7-4-13-28-17-19)25(33)29-15-6-16-29/h4,7,9-13,17,22-23H,5-6,8,14-16H2,1-3H3/t22-,23?/m1/s1
InChIKeyAXWUXNJJLDAJBD-WTQRLHSKSA-N
MW445.57 g/mol
LogP3.63
Rot. Bonds5

About (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide

(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide (PubChem CID 156894702) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
PubChem CID156894702
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)N2CCC2)c2cccnc2)cc1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)20-9-11-21(12-10-20)31(24(32)22-8-5-14-30(22)18-27)23(19-7-4-13-28-17-19)25(33)29-15-6-16-29/h4,7,9-13,17,22-23H,5-6,8,14-16H2,1-3H3/t22-,23?/m1/s1
InChIKeyAXWUXNJJLDAJBD-WTQRLHSKSA-N
XLogP3.63
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894217
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 167601117
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893275
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
(2R)-N-(4-tert-butylphenyl)-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 166040275
N-(4-tert-butylphenyl)-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 166041009
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide (CID 156894702) is (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)N2CCC2)c2cccnc2)cc1.
What is the InChIKey of (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide?
The InChIKey is AXWUXNJJLDAJBD-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)20-9-11-21(12-10-20)31(24(32)22-8-5-14-30(22)18-27)23(19-7-4-13-28-17-19)25(33)29-15-6-16-29/h4,7,9-13,17,22-23H,5-6,8,14-16H2,1-3H3/t22-,23?/m1/s1.
What are the key properties of (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide?
(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide is sourced from PubChem (CID 156894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).