[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135860092
CID 135860092
CID 156360615
CID 156360615
CID 146637376
CID 146637376
CID 127047573
CID 127047573
CID 56836483
CID 56836483
CID 56836554
CID 56836554
CID 86271115
CID 86271115
CID 86271118
CID 86271118
CID 86271867
CID 86271867
CID 86271869
CID 86271869
CID 90405769
CID 90405769
CID 90445448
CID 90445448

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).