(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C17H21ClN8O2 — CID 154885070

IUPAC(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cccc(C#N)c3)nn2)CN1.Cl
InChIInChI=1S/C17H20N8O2.ClH/c1-19-16(26)15-6-14(9-20-15)25-10-13(23-24-25)8-21-17(27)22-12-4-2-3-11(5-12)7-18;/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H2,21,22,27);1H/t14-,15+;/m1./s1
InChIKeyNJHVLOQJTBDIKX-LIOBNPLQSA-N
MW404.86 g/mol
LogP0.54
Rot. Bonds5

About (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154885070) has the molecular formula C17H21ClN8O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154885070
Molecular FormulaC17H21ClN8O2
Molecular Weight404.86 g/mol
Exact Mass404.15
IUPAC Name(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cccc(C#N)c3)nn2)CN1.Cl
InChIInChI=1S/C17H20N8O2.ClH/c1-19-16(26)15-6-14(9-20-15)25-10-13(23-24-25)8-21-17(27)22-12-4-2-3-11(5-12)7-18;/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H2,21,22,27);1H/t14-,15+;/m1./s1
InChIKeyNJHVLOQJTBDIKX-LIOBNPLQSA-N
XLogP0.54
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
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CID 154891495
(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891919
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
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CID 103352667
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 154885070) is (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cccc(C#N)c3)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is NJHVLOQJTBDIKX-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H20N8O2.ClH/c1-19-16(26)15-6-14(9-20-15)25-10-13(23-24-25)8-21-17(27)22-12-4-2-3-11(5-12)7-18;/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H2,21,22,27);1H/t14-,15+;/m1./s1.
What are the key properties of (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 404.86 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154885070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).