(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride

C16H23ClN6O — CID 154885795

IUPAC(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)CN1.Cl
InChIInChI=1S/C16H22N6O.ClH/c1-3-21(4-2)16(23)14-9-12(10-18-14)22-11-15(19-20-22)13-7-5-6-8-17-13;/h5-8,11-12,14,18H,3-4,9-10H2,1-2H3;1H/t12-,14+;/m1./s1
InChIKeyCGWKYPMNEFYAPH-OJMBIDBESA-N
MW350.85 g/mol
LogP1.53
Rot. Bonds5

About (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154885795) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID154885795
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)CN1.Cl
InChIInChI=1S/C16H22N6O.ClH/c1-3-21(4-2)16(23)14-9-12(10-18-14)22-11-15(19-20-22)13-7-5-6-8-17-13;/h5-8,11-12,14,18H,3-4,9-10H2,1-2H3;1H/t12-,14+;/m1./s1
InChIKeyCGWKYPMNEFYAPH-OJMBIDBESA-N
XLogP1.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 56713119
N-(2-ethylphenyl)-4-(4-pyridin-2-yltriazol-1-yl)piperidine-1-carboxamide
CID 30921570
(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56701877
(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154887603
2-[1-[(3S)-oxolan-3-yl]triazol-4-yl]pyridine
CID 167978510
(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 154884685
[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
CID 24740445
2-(3-methylphenoxy)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46990972
(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 56720914
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46992967
4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N-ethyl-N-propylpyrrolidine-2-carboxamide
CID 143845749

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 154885795) is (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride is CCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CGWKYPMNEFYAPH-OJMBIDBESA-N. The full InChI is InChI=1S/C16H22N6O.ClH/c1-3-21(4-2)16(23)14-9-12(10-18-14)22-11-15(19-20-22)13-7-5-6-8-17-13;/h5-8,11-12,14,18H,3-4,9-10H2,1-2H3;1H/t12-,14+;/m1./s1.
What are the key properties of (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154885795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).