(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

C29H32N6O2 — CID 156894217

IUPAC(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)NCc2ccncc2)c2cccnc2)cc1
InChIInChI=1S/C29H32N6O2/c1-29(2,3)23-8-10-24(11-9-23)35(28(37)25-7-5-17-34(25)20-30)26(22-6-4-14-32-19-22)27(36)33-18-21-12-15-31-16-13-21/h4,6,8-16,19,25-26H,5,7,17-18H2,1-3H3,(H,33,36)/t25-,26?/m1/s1
InChIKeyXVQBWTPACGACBB-DCWQJPKNSA-N
MW496.62 g/mol
LogP4.11
Rot. Bonds7

About (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide

(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (PubChem CID 156894217) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
PubChem CID156894217
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)NCc2ccncc2)c2cccnc2)cc1
InChIInChI=1S/C29H32N6O2/c1-29(2,3)23-8-10-24(11-9-23)35(28(37)25-7-5-17-34(25)20-30)26(22-6-4-14-32-19-22)27(36)33-18-21-12-15-31-16-13-21/h4,6,8-16,19,25-26H,5,7,17-18H2,1-3H3,(H,33,36)/t25-,26?/m1/s1
InChIKeyXVQBWTPACGACBB-DCWQJPKNSA-N
XLogP4.11
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894751
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156892763
(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
CID 156894702
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097
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]-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
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040424
N-(4-tert-butylphenyl)-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156893435
(2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
CID 156894727

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide (CID 156894217) is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)NCc2ccncc2)c2cccnc2)cc1.
What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XVQBWTPACGACBB-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-29(2,3)23-8-10-24(11-9-23)35(28(37)25-7-5-17-34(25)20-30)26(22-6-4-14-32-19-22)27(36)33-18-21-12-15-31-16-13-21/h4,6,8-16,19,25-26H,5,7,17-18H2,1-3H3,(H,33,36)/t25-,26?/m1/s1.
What are the key properties of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide?
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).