(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C21H29FN4O3 — CID 53329489

IUPAC(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCc2ccc(F)cc2)C(=O)C1)C(C)C
InChIInChI=1S/C21H29FN4O3/c1-14(2)19(24-20(28)15(3)23-4)21(29)26-12-11-25(18(27)13-26)10-9-16-5-7-17(22)8-6-16/h5-8,11-12,14-15,19,23H,9-10,13H2,1-4H3,(H,24,28)/t15-,19-/m0/s1
InChIKeyZCBUKKAVTZUMHL-KXBFYZLASA-N
MW404.49 g/mol
LogP1.26
Rot. Bonds8

About (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 53329489) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID53329489
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCc2ccc(F)cc2)C(=O)C1)C(C)C
InChIInChI=1S/C21H29FN4O3/c1-14(2)19(24-20(28)15(3)23-4)21(29)26-12-11-25(18(27)13-26)10-9-16-5-7-17(22)8-6-16/h5-8,11-12,14-15,19,23H,9-10,13H2,1-4H3,(H,24,28)/t15-,19-/m0/s1
InChIKeyZCBUKKAVTZUMHL-KXBFYZLASA-N
XLogP1.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 53329489) is (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCc2ccc(F)cc2)C(=O)C1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ZCBUKKAVTZUMHL-KXBFYZLASA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-14(2)19(24-20(28)15(3)23-4)21(29)26-12-11-25(18(27)13-26)10-9-16-5-7-17(22)8-6-16/h5-8,11-12,14-15,19,23H,9-10,13H2,1-4H3,(H,24,28)/t15-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 404.49 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-[2-(4-fluorophenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 53329489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).