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

C24H25F9N4O6 — CID 118746987

IUPAC2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1N1CC2(CCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.3C2HF3O2/c1-15-4-2-8-20-17(15)22-13-18(14-22)6-9-21(12-18)11-16-5-3-7-19-10-16;3*3-2(4,5)1(6)7/h2-5,7-8,10H,6,9,11-14H2,1H3;3*(H,6,7)
InChIKeyFDTKYFSPFRFYAH-UHFFFAOYSA-N
MW636.47 g/mol
LogP4.40
Rot. Bonds3

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

2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118746987) has the molecular formula C24H25F9N4O6 and a molecular weight of 636.47 g/mol. Its IUPAC name is 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118746987
Molecular FormulaC24H25F9N4O6
Molecular Weight636.47 g/mol
Exact Mass636.16
IUPAC Name2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1N1CC2(CCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.3C2HF3O2/c1-15-4-2-8-20-17(15)22-13-18(14-22)6-9-21(12-18)11-16-5-3-7-19-10-16;3*3-2(4,5)1(6)7/h2-5,7-8,10H,6,9,11-14H2,1H3;3*(H,6,7)
InChIKeyFDTKYFSPFRFYAH-UHFFFAOYSA-N
XLogP4.40
TPSA144.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.47
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 118746987) is 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is Cc1cccnc1N1CC2(CCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FDTKYFSPFRFYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.3C2HF3O2/c1-15-4-2-8-20-17(15)22-13-18(14-22)6-9-21(12-18)11-16-5-3-7-19-10-16;3*3-2(4,5)1(6)7/h2-5,7-8,10H,6,9,11-14H2,1H3;3*(H,6,7).
What are the key properties of 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 636.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).