[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride

C15H19Cl2F3N6O — CID 119538739

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C15H17F3N6O.2ClH/c1-19-6-10-4-5-23(8-10)14(25)12-9-24(22-21-12)13-3-2-11(7-20-13)15(16,17)18;;/h2-3,7,9-10,19H,4-6,8H2,1H3;2*1H
InChIKeyKELJRFUTYYKAJM-UHFFFAOYSA-N
MW427.26 g/mol
LogP2.21
Rot. Bonds4

About [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride

[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (PubChem CID 119538739) has the molecular formula C15H19Cl2F3N6O and a molecular weight of 427.26 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
PubChem CID119538739
Molecular FormulaC15H19Cl2F3N6O
Molecular Weight427.26 g/mol
Exact Mass426.09
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl
InChIInChI=1S/C15H17F3N6O.2ClH/c1-19-6-10-4-5-23(8-10)14(25)12-9-24(22-21-12)13-3-2-11(7-20-13)15(16,17)18;;/h2-3,7,9-10,19H,4-6,8H2,1H3;2*1H
InChIKeyKELJRFUTYYKAJM-UHFFFAOYSA-N
XLogP2.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119395099
1-(4-methylphenyl)-3-[[1-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 154858524
[3-(1-aminoethyl)piperidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride
CID 119593032
6-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514733
4-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperazin-1-yl]benzamide
CID 86969216
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119572533
3-[methyl-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]propanoic acid
CID 119362390
(5-bromo-2-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540200
N-methyl-N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide;dihydrochloride
CID 119441427
N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 111428828
N-piperidin-4-yl-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 119386131
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride (CID 119538739) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
The InChIKey is KELJRFUTYYKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O.2ClH/c1-19-6-10-4-5-23(8-10)14(25)12-9-24(22-21-12)13-3-2-11(7-20-13)15(16,17)18;;/h2-3,7,9-10,19H,4-6,8H2,1H3;2*1H.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride has a molecular weight of 427.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119538739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).