7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H23F3N4O2 — CID 155869045

IUPAC7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3(CCN(CC4CC4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4.C2HF3O2/c1-12-6-16-14(17-7-12)19-10-15(11-19)4-5-18(9-15)8-13-2-3-13;3-2(4,5)1(6)7/h6-7,13H,2-5,8-11H2,1H3;(H,6,7)
InChIKeyVESBAZXBQOVAGR-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.34
Rot. Bonds3

About 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155869045) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155869045
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC3(CCN(CC4CC4)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4.C2HF3O2/c1-12-6-16-14(17-7-12)19-10-15(11-19)4-5-18(9-15)8-13-2-3-13;3-2(4,5)1(6)7/h6-7,13H,2-5,8-11H2,1H3;(H,6,7)
InChIKeyVESBAZXBQOVAGR-UHFFFAOYSA-N
XLogP2.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155869045) is 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC3(CCN(CC4CC4)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is VESBAZXBQOVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4.C2HF3O2/c1-12-6-16-14(17-7-12)19-10-15(11-19)4-5-18(9-15)8-13-2-3-13;3-2(4,5)1(6)7/h6-7,13H,2-5,8-11H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 372.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).