1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 155842952

IUPAC1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCN3CC3CC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-20-14-8-13(16-11-17-14)18-6-4-15(10-18)5-7-19(15)9-12-2-3-12;3-2(4,5)1(6)7/h8,11-12H,2-7,9-10H2,1H3;(H,6,7)
InChIKeyWOPKQCFYDCUZCF-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.18
Rot. Bonds4

About 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155842952) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155842952
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCN3CC3CC3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-20-14-8-13(16-11-17-14)18-6-4-15(10-18)5-7-19(15)9-12-2-3-12;3-2(4,5)1(6)7/h8,11-12H,2-7,9-10H2,1H3;(H,6,7)
InChIKeyWOPKQCFYDCUZCF-UHFFFAOYSA-N
XLogP2.18
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155842952) is 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCN3CC3CC3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is WOPKQCFYDCUZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-20-14-8-13(16-11-17-14)18-6-4-15(10-18)5-7-19(15)9-12-2-3-12;3-2(4,5)1(6)7/h8,11-12H,2-7,9-10H2,1H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).