3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C23H20F3N3O3 — CID 77107919

IUPAC3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(Oc3cccc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)20-5-2-6-21(29-20)32-16-7-8-17-14(11-16)3-1-4-15(17)12-28-19-13-27-10-9-18(19)22(30)31/h2,5-11,13,15,28H,1,3-4,12H2,(H,30,31)
InChIKeyQXMDAJOPYHYLPQ-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.52
Rot. Bonds6

About 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 77107919) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID77107919
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(Oc3cccc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)20-5-2-6-21(29-20)32-16-7-8-17-14(11-16)3-1-4-15(17)12-28-19-13-27-10-9-18(19)22(30)31/h2,5-11,13,15,28H,1,3-4,12H2,(H,30,31)
InChIKeyQXMDAJOPYHYLPQ-UHFFFAOYSA-N
XLogP5.52
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 77107919) is 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCCc2cc(Oc3cccc(C(F)(F)F)n3)ccc21.
What is the InChIKey of 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is QXMDAJOPYHYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)20-5-2-6-21(29-20)32-16-7-8-17-14(11-16)3-1-4-15(17)12-28-19-13-27-10-9-18(19)22(30)31/h2,5-11,13,15,28H,1,3-4,12H2,(H,30,31).
What are the key properties of 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77107919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).