acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane

C26H35BrF4N6O2S — CID 166466233

IUPACacetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
SMILESCC.CC#N.COC(C)(C)C.CSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C=O)CC1
InChIInChI=1S/C17H14BrF4N5OS.C5H12O.C2H3N.C2H6/c1-29-16-14-15(27(25-24-14)8-2-4-26(7-28)5-3-8)9-6-10(17(20,21)22)11(18)12(19)13(9)23-16;1-5(2,3)6-4;1-2-3;1-2/h6-8H,2-5H2,1H3;1-4H3;1H3;1-2H3
InChIKeyUWZZSIATZPQTJE-UHFFFAOYSA-N
MW651.57 g/mol
LogP7.40
Rot. Bonds3

About acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane

acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane (PubChem CID 166466233) has the molecular formula C26H35BrF4N6O2S and a molecular weight of 651.57 g/mol. Its IUPAC name is acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane.

Molecular Properties

Compound Nameacetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
PubChem CID166466233
Molecular FormulaC26H35BrF4N6O2S
Molecular Weight651.57 g/mol
Exact Mass650.17
IUPAC Nameacetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
SMILESCC.CC#N.COC(C)(C)C.CSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C=O)CC1
InChIInChI=1S/C17H14BrF4N5OS.C5H12O.C2H3N.C2H6/c1-29-16-14-15(27(25-24-14)8-2-4-26(7-28)5-3-8)9-6-10(17(20,21)22)11(18)12(19)13(9)23-16;1-5(2,3)6-4;1-2-3;1-2/h6-8H,2-5H2,1H3;1-4H3;1H3;1-2H3
InChIKeyUWZZSIATZPQTJE-UHFFFAOYSA-N
XLogP7.40
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The IUPAC name of acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane (CID 166466233) is acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane.
What is the SMILES notation for acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The canonical SMILES for acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane is CC.CC#N.COC(C)(C)C.CSc1nc2c(F)c(Br)c(C(F)(F)F)cc2c2c1nnn2C1CCN(C=O)CC1.
What is the InChIKey of acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
The InChIKey is UWZZSIATZPQTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF4N5OS.C5H12O.C2H3N.C2H6/c1-29-16-14-15(27(25-24-14)8-2-4-26(7-28)5-3-8)9-6-10(17(20,21)22)11(18)12(19)13(9)23-16;1-5(2,3)6-4;1-2-3;1-2/h6-8H,2-5H2,1H3;1-4H3;1H3;1-2H3.
What are the key properties of acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane?
acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane has a molecular weight of 651.57 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-[7-bromo-6-fluoro-4-methylsulfanyl-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]piperidine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane is sourced from PubChem (CID 166466233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).