8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 118742766

IUPAC8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCN3Cc3cnn(C)c3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(11-21-22)13-24-7-3-4-18(24)5-8-23(9-6-18)16-10-17(25-2)20-14-19-16;3-2(4,5)1(6)7/h10-12,14H,3-9,13H2,1-2H3;(H,6,7)
InChIKeyLJOVMIPMVXMPEW-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.49
Rot. Bonds4

About 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742766) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742766
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCN3Cc3cnn(C)c3)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(11-21-22)13-24-7-3-4-18(24)5-8-23(9-6-18)16-10-17(25-2)20-14-19-16;3-2(4,5)1(6)7/h10-12,14H,3-9,13H2,1-2H3;(H,6,7)
InChIKeyLJOVMIPMVXMPEW-UHFFFAOYSA-N
XLogP2.49
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742766) is 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCCN3Cc3cnn(C)c3)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LJOVMIPMVXMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-22-12-15(11-21-22)13-24-7-3-4-18(24)5-8-23(9-6-18)16-10-17(25-2)20-14-19-16;3-2(4,5)1(6)7/h10-12,14H,3-9,13H2,1-2H3;(H,6,7).
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).