(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H26F2N4O2 — CID 11538673

IUPAC(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H26F2N4O2/c1-21(2,25-12-20(29)27-6-3-4-16(27)11-24)10-19(28)26-7-5-14-8-15(22)9-18(23)17(14)13-26/h8-9,16,25H,3-7,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyGPDZKJWJYYKLCJ-INIZCTEOSA-N
MW404.46 g/mol
LogP2.12
Rot. Bonds5

About (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11538673) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11538673
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H26F2N4O2/c1-21(2,25-12-20(29)27-6-3-4-16(27)11-24)10-19(28)26-7-5-14-8-15(22)9-18(23)17(14)13-26/h8-9,16,25H,3-7,10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyGPDZKJWJYYKLCJ-INIZCTEOSA-N
XLogP2.12
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11538673) is (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GPDZKJWJYYKLCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-21(2,25-12-20(29)27-6-3-4-16(27)11-24)10-19(28)26-7-5-14-8-15(22)9-18(23)17(14)13-26/h8-9,16,25H,3-7,10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 404.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(6,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11538673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).