acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine

C24H33F3N4O — CID 177136430

IUPACacetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
SMILESC#C.C/N=C/c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N.CC.CN1CCCC1
InChIInChI=1S/C15H14F3N3O.C5H11N.C2H6.C2H2/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9(7-20-2)14(19)21-11;1-6-4-2-3-5-6;2*1-2/h3-7,22H,1-2H3,(H2,19,21);2-5H2,1H3;1-2H3;1-2H/b20-7+;;;
InChIKeyFFHASRHIFOAGNX-QTNGXGATSA-N
MW450.55 g/mol
LogP5.40
Rot. Bonds2

About acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine

acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine (PubChem CID 177136430) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
PubChem CID177136430
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Nameacetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
SMILESC#C.C/N=C/c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N.CC.CN1CCCC1
InChIInChI=1S/C15H14F3N3O.C5H11N.C2H6.C2H2/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9(7-20-2)14(19)21-11;1-6-4-2-3-5-6;2*1-2/h3-7,22H,1-2H3,(H2,19,21);2-5H2,1H3;1-2H3;1-2H/b20-7+;;;
InChIKeyFFHASRHIFOAGNX-QTNGXGATSA-N
XLogP5.40
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine?
The IUPAC name of acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine (CID 177136430) is acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine.
What is the SMILES notation for acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine?
The canonical SMILES for acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine is C#C.C/N=C/c1ccc(-c2c(C)cc(C(F)(F)F)cc2O)nc1N.CC.CN1CCCC1.
What is the InChIKey of acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine?
The InChIKey is FFHASRHIFOAGNX-QTNGXGATSA-N. The full InChI is InChI=1S/C15H14F3N3O.C5H11N.C2H6.C2H2/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9(7-20-2)14(19)21-11;1-6-4-2-3-5-6;2*1-2/h3-7,22H,1-2H3,(H2,19,21);2-5H2,1H3;1-2H3;1-2H/b20-7+;;;.
What are the key properties of acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine?
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine has a molecular weight of 450.55 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine is sourced from PubChem (CID 177136430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).