(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride

C19H28Cl2N6O2 — CID 154884685

IUPAC(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(CN4CC[C@@H](O)C4)cc3)nn2)CN1.Cl.Cl
InChIInChI=1S/C19H26N6O2.2ClH/c1-20-19(27)17-8-15(9-21-17)25-12-18(22-23-25)14-4-2-13(3-5-14)10-24-7-6-16(26)11-24;;/h2-5,12,15-17,21,26H,6-11H2,1H3,(H,20,27);2*1H/t15-,16-,17+;;/m1../s1
InChIKeyDIVHQVXATIKLDB-HREQYLLUSA-N
MW443.38 g/mol
LogP1.00
Rot. Bonds5

About (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride

(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 154884685) has the molecular formula C19H28Cl2N6O2 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride
PubChem CID154884685
Molecular FormulaC19H28Cl2N6O2
Molecular Weight443.38 g/mol
Exact Mass442.17
IUPAC Name(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(CN4CC[C@@H](O)C4)cc3)nn2)CN1.Cl.Cl
InChIInChI=1S/C19H26N6O2.2ClH/c1-20-19(27)17-8-15(9-21-17)25-12-18(22-23-25)14-4-2-13(3-5-14)10-24-7-6-16(26)11-24;;/h2-5,12,15-17,21,26H,6-11H2,1H3,(H,20,27);2*1H/t15-,16-,17+;;/m1../s1
InChIKeyDIVHQVXATIKLDB-HREQYLLUSA-N
XLogP1.00
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56701877
(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 154891495
(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891919
2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 56758867
(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 154885795
(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154890785
(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 56713119
(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154887603
5-[1-[(3R)-1-benzylpyrrolidin-3-yl]triazol-4-yl]-2-methoxypyridine
CID 97206207
5-[1-(1-benzylpyrrolidin-3-yl)triazol-4-yl]-2-methoxypyridine
CID 72921380
(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56758580
(2S,4S)-4-(4-cyclopentyltriazol-1-yl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 154924751

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride (CID 154884685) is (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride is CNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(CN4CC[C@@H](O)C4)cc3)nn2)CN1.Cl.Cl.
What is the InChIKey of (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is DIVHQVXATIKLDB-HREQYLLUSA-N. The full InChI is InChI=1S/C19H26N6O2.2ClH/c1-20-19(27)17-8-15(9-21-17)25-12-18(22-23-25)14-4-2-13(3-5-14)10-24-7-6-16(26)11-24;;/h2-5,12,15-17,21,26H,6-11H2,1H3,(H,20,27);2*1H/t15-,16-,17+;;/m1../s1.
What are the key properties of (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
(2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 443.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154884685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).