2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O4 — CID 118745559

IUPAC2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5.2C2HF3O2/c1-14-7-19-16(20-8-14)22-12-17(13-22)4-6-21(11-17)10-15-3-2-5-18-9-15;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10-13H2,1H3;2*(H,6,7)
InChIKeyRUYLXNUDWWMENE-UHFFFAOYSA-N
MW523.43 g/mol
LogP3.16
Rot. Bonds3

About 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745559) has the molecular formula C21H23F6N5O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745559
Molecular FormulaC21H23F6N5O4
Molecular Weight523.43 g/mol
Exact Mass523.17
IUPAC Name2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5.2C2HF3O2/c1-14-7-19-16(20-8-14)22-12-17(13-22)4-6-21(11-17)10-15-3-2-5-18-9-15;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10-13H2,1H3;2*(H,6,7)
InChIKeyRUYLXNUDWWMENE-UHFFFAOYSA-N
XLogP3.16
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118745559) is 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RUYLXNUDWWMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5.2C2HF3O2/c1-14-7-19-16(20-8-14)22-12-17(13-22)4-6-21(11-17)10-15-3-2-5-18-9-15;2*3-2(4,5)1(6)7/h2-3,5,7-9H,4,6,10-13H2,1H3;2*(H,6,7).
What are the key properties of 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).