2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

C23H23F9N4O6 — CID 118746988

IUPAC2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1
InChIInChI=1S/C17H20N4.3C2HF3O2/c1-2-8-19-16(5-1)21-13-17(14-21)6-9-20(12-17)11-15-4-3-7-18-10-15;3*3-2(4,5)1(6)7/h1-5,7-8,10H,6,9,11-14H2;3*(H,6,7)
InChIKeyJOKQBOPXHLUYPA-UHFFFAOYSA-N
MW622.44 g/mol
LogP4.09
Rot. Bonds3

About 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118746988) has the molecular formula C23H23F9N4O6 and a molecular weight of 622.44 g/mol. Its IUPAC name is 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118746988
Molecular FormulaC23H23F9N4O6
Molecular Weight622.44 g/mol
Exact Mass622.15
IUPAC Name2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1
InChIInChI=1S/C17H20N4.3C2HF3O2/c1-2-8-19-16(5-1)21-13-17(14-21)6-9-20(12-17)11-15-4-3-7-18-10-15;3*3-2(4,5)1(6)7/h1-5,7-8,10H,6,9,11-14H2;3*(H,6,7)
InChIKeyJOKQBOPXHLUYPA-UHFFFAOYSA-N
XLogP4.09
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 118746988) is 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1.
What is the InChIKey of 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JOKQBOPXHLUYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.3C2HF3O2/c1-2-8-19-16(5-1)21-13-17(14-21)6-9-20(12-17)11-15-4-3-7-18-10-15;3*3-2(4,5)1(6)7/h1-5,7-8,10H,6,9,11-14H2;3*(H,6,7).
What are the key properties of 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 622.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).