[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155844574

IUPAC[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COCC2CC2)CC12CN(C(=O)c1ccnnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-21-7-5-15(11-24-10-14-2-3-14)8-18(21)12-22(13-18)17(23)16-4-6-19-20-9-16;3-2(4,5)1(6)7/h4,6,9,14-15H,2-3,5,7-8,10-13H2,1H3;(H,6,7)
InChIKeyMPSCXUPAGMTHIT-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.07
Rot. Bonds5

About [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844574) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844574
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COCC2CC2)CC12CN(C(=O)c1ccnnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-21-7-5-15(11-24-10-14-2-3-14)8-18(21)12-22(13-18)17(23)16-4-6-19-20-9-16;3-2(4,5)1(6)7/h4,6,9,14-15H,2-3,5,7-8,10-13H2,1H3;(H,6,7)
InChIKeyMPSCXUPAGMTHIT-UHFFFAOYSA-N
XLogP2.07
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(8S)-8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridin-4-ylmethanone
CID 124813600
[5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone
CID 131671768
[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-(3-hydroxyphenyl)methanone
CID 131671735
6-[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155847055
[(8R)-8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 124819424
[5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyridin-3-ylmethanone
CID 131669215
2,2,2-trifluoroacetic acid;N,N,5-trimethyl-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane-2-carboxamide
CID 171692982
(1-methylpyrazol-4-yl)-[5-methyl-8-(pyridin-3-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]methanone
CID 133137730
8-(methoxymethyl)-5-methyl-2-(pyridin-2-ylmethyl)-2,5-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171693362
[7-(cyclopentylmethoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155859354
[8-(ethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrazin-2-ylmethanone
CID 131671724
2-(5-fluoropyrimidin-2-yl)-5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155832108

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844574) is [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCC(COCC2CC2)CC12CN(C(=O)c1ccnnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPSCXUPAGMTHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-21-7-5-15(11-24-10-14-2-3-14)8-18(21)12-22(13-18)17(23)16-4-6-19-20-9-16;3-2(4,5)1(6)7/h4,6,9,14-15H,2-3,5,7-8,10-13H2,1H3;(H,6,7).
What are the key properties of [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).