6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid

C18H18F3N5O4S — CID 87381082

IUPAC6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1cnc2c(C#N)nc(-c3ccc(OCCN)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H14F3N5O.CH4O3S/c1-25-9-23-16-13(8-22)24-12(7-14(16)25)10-2-3-15(26-5-4-21)11(6-10)17(18,19)20;1-5(2,3)4/h2-3,6-7,9H,4-5,21H2,1H3;1H3,(H,2,3,4)
InChIKeyOLMKDVFBVJIKEW-UHFFFAOYSA-N
MW457.43 g/mol
LogP2.37
Rot. Bonds4

About 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid

6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid (PubChem CID 87381082) has the molecular formula C18H18F3N5O4S and a molecular weight of 457.43 g/mol. Its IUPAC name is 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid.

Molecular Properties

Compound Name6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid
PubChem CID87381082
Molecular FormulaC18H18F3N5O4S
Molecular Weight457.43 g/mol
Exact Mass457.10
IUPAC Name6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.Cn1cnc2c(C#N)nc(-c3ccc(OCCN)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H14F3N5O.CH4O3S/c1-25-9-23-16-13(8-22)24-12(7-14(16)25)10-2-3-15(26-5-4-21)11(6-10)17(18,19)20;1-5(2,3)4/h2-3,6-7,9H,4-5,21H2,1H3;1H3,(H,2,3,4)
InChIKeyOLMKDVFBVJIKEW-UHFFFAOYSA-N
XLogP2.37
TPSA144.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid?
The IUPAC name of 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid (CID 87381082) is 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid.
What is the SMILES notation for 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid?
The canonical SMILES for 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid is CS(=O)(=O)O.Cn1cnc2c(C#N)nc(-c3ccc(OCCN)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid?
The InChIKey is OLMKDVFBVJIKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O.CH4O3S/c1-25-9-23-16-13(8-22)24-12(7-14(16)25)10-2-3-15(26-5-4-21)11(6-10)17(18,19)20;1-5(2,3)4/h2-3,6-7,9H,4-5,21H2,1H3;1H3,(H,2,3,4).
What are the key properties of 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid?
6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid has a molecular weight of 457.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;methanesulfonic acid is sourced from PubChem (CID 87381082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).