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

C16H21Cl2N7O2 — CID 154891471

IUPAC(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)CN1.Cl
InChIInChI=1S/C16H20ClN7O2.ClH/c1-18-15(25)14-6-13(8-19-14)24-9-12(22-23-24)7-20-16(26)21-11-4-2-10(17)3-5-11;/h2-5,9,13-14,19H,6-8H2,1H3,(H,18,25)(H2,20,21,26);1H/t13-,14-;/m0./s1
InChIKeyWIZKIBSPFIWGJG-IODNYQNNSA-N
MW414.30 g/mol
LogP1.32
Rot. Bonds5

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

(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154891471) has the molecular formula C16H21Cl2N7O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154891471
Molecular FormulaC16H21Cl2N7O2
Molecular Weight414.30 g/mol
Exact Mass413.11
IUPAC Name(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)CN1.Cl
InChIInChI=1S/C16H20ClN7O2.ClH/c1-18-15(25)14-6-13(8-19-14)24-9-12(22-23-24)7-20-16(26)21-11-4-2-10(17)3-5-11;/h2-5,9,13-14,19H,6-8H2,1H3,(H,18,25)(H2,20,21,26);1H/t13-,14-;/m0./s1
InChIKeyWIZKIBSPFIWGJG-IODNYQNNSA-N
XLogP1.32
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 154891471) is (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)Nc3ccc(Cl)cc3)nn2)CN1.Cl.
What is the InChIKey of (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is WIZKIBSPFIWGJG-IODNYQNNSA-N. The full InChI is InChI=1S/C16H20ClN7O2.ClH/c1-18-15(25)14-6-13(8-19-14)24-9-12(22-23-24)7-20-16(26)21-11-4-2-10(17)3-5-11;/h2-5,9,13-14,19H,6-8H2,1H3,(H,18,25)(H2,20,21,26);1H/t13-,14-;/m0./s1.
What are the key properties of (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 414.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154891471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).