(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C21H26N6O3 — CID 46916347

IUPAC(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1
InChIInChI=1S/C21H26N6O3/c22-14-17-2-1-7-27(17)21(30)18-12-15(20(29)24-18)13-19(28)26-10-8-25(9-11-26)16-3-5-23-6-4-16/h3-6,15,17-18H,1-2,7-13H2,(H,24,29)/t15-,17-,18-/m0/s1
InChIKeyKZHXFLLBTVQFGL-SZMVWBNQSA-N
MW410.48 g/mol
LogP0.14
Rot. Bonds4

About (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46916347) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46916347
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1
InChIInChI=1S/C21H26N6O3/c22-14-17-2-1-7-27(17)21(30)18-12-15(20(29)24-18)13-19(28)26-10-8-25(9-11-26)16-3-5-23-6-4-16/h3-6,15,17-18H,1-2,7-13H2,(H,24,29)/t15-,17-,18-/m0/s1
InChIKeyKZHXFLLBTVQFGL-SZMVWBNQSA-N
XLogP0.14
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-methyl-1-[(pyridin-4-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3240382
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040
((2S,4S)-4-(4-(pyridin-4-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439346
US11351149, Example 90
CID 163283326
N-((1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl)cyclohexanecarboxamide
CID 25134246
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R,3S)-1-methyl-5-oxo-3-pyridin-3-ylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 10550428
(2S)-1-[(2S)-2-amino-5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797511
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-pyridin-4-ylacetamide
CID 89705045
N-[6-(2-aminoanilino)-6-oxohexyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 60207647
(S)-N-(pyridin-4-ylmethyl)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide dihydrochloride
CID 53300643
WO2021250648, Example 90
CID 162396454
US11130748, Example 27
CID 129246902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46916347) is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KZHXFLLBTVQFGL-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H26N6O3/c22-14-17-2-1-7-27(17)21(30)18-12-15(20(29)24-18)13-19(28)26-10-8-25(9-11-26)16-3-5-23-6-4-16/h3-6,15,17-18H,1-2,7-13H2,(H,24,29)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).