(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride

C17H21ClN6O — CID 73349143

IUPAC(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1
InChIInChI=1S/C17H20N6O.ClH/c1-22-11-16(20-21-22)13-6-4-12(5-7-13)9-15(19)17(24)23-8-2-3-14(23)10-18;/h4-7,11,14-15H,2-3,8-9,19H2,1H3;1H/t14-,15-;/m0./s1
InChIKeyPTOZBZBTZAOHNA-YYLIZZNMSA-N
MW360.85 g/mol
LogP1.29
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride

(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 73349143) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID73349143
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1
InChIInChI=1S/C17H20N6O.ClH/c1-22-11-16(20-21-22)13-6-4-12(5-7-13)9-15(19)17(24)23-8-2-3-14(23)10-18;/h4-7,11,14-15H,2-3,8-9,19H2,1H3;1H/t14-,15-;/m0./s1
InChIKeyPTOZBZBTZAOHNA-YYLIZZNMSA-N
XLogP1.29
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 73349143) is (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is PTOZBZBTZAOHNA-YYLIZZNMSA-N. The full InChI is InChI=1S/C17H20N6O.ClH/c1-22-11-16(20-21-22)13-6-4-12(5-7-13)9-15(19)17(24)23-8-2-3-14(23)10-18;/h4-7,11,14-15H,2-3,8-9,19H2,1H3;1H/t14-,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 360.85 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 73349143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).