[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H25F3N6O4 — CID 155845988

IUPAC[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(=O)c3ccnnc3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-27-13-16-11-19(14-25(16)18-20-6-2-7-21-18)4-9-24(10-5-19)17(26)15-3-8-22-23-12-15;3-2(4,5)1(6)7/h2-3,6-8,12,16H,4-5,9-11,13-14H2,1H3;(H,6,7)
InChIKeyGJANGBWIIJKFBI-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.05
Rot. Bonds4

About [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845988) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155845988
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Name[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(=O)c3ccnnc3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O2.C2HF3O2/c1-27-13-16-11-19(14-25(16)18-20-6-2-7-21-18)4-9-24(10-5-19)17(26)15-3-8-22-23-12-15;3-2(4,5)1(6)7/h2-3,6-8,12,16H,4-5,9-11,13-14H2,1H3;(H,6,7)
InChIKeyGJANGBWIIJKFBI-UHFFFAOYSA-N
XLogP2.05
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155845988) is [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(=O)c3ccnnc3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GJANGBWIIJKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.C2HF3O2/c1-27-13-16-11-19(14-25(16)18-20-6-2-7-21-18)4-9-24(10-5-19)17(26)15-3-8-22-23-12-15;3-2(4,5)1(6)7/h2-3,6-8,12,16H,4-5,9-11,13-14H2,1H3;(H,6,7).
What are the key properties of [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).