[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H31F3N4O4 — CID 155865358

IUPAC[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)21-7-5-18(6-8-21)13-22(11-16(18)12-24-4)17(23)15-9-19-20(3)10-15;3-2(4,5)1(6)7/h9-10,14,16H,5-8,11-13H2,1-4H3;(H,6,7)
InChIKeyOZPQUWDGANRSOH-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.26
Rot. Bonds4

About [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865358) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155865358
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC Name[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)21-7-5-18(6-8-21)13-22(11-16(18)12-24-4)17(23)15-9-19-20(3)10-15;3-2(4,5)1(6)7/h9-10,14,16H,5-8,11-13H2,1-4H3;(H,6,7)
InChIKeyOZPQUWDGANRSOH-UHFFFAOYSA-N
XLogP2.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US11142526, Example 71
CID 137533220
[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
(3aS*,7aR*)-5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70776662
[3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol
CID 74239848
(1-ethyl-1H-pyrazol-4-yl)[4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]methanone
CID 91922301
1-[2-cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922330
4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051021
N-[[(3S,3aR,7aR)-5-(oxan-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021544
(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758996
Ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 175984086
7-[1-(Oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175984200
(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122116895

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155865358) is [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OZPQUWDGANRSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)21-7-5-18(6-8-21)13-22(11-16(18)12-24-4)17(23)15-9-19-20(3)10-15;3-2(4,5)1(6)7/h9-10,14,16H,5-8,11-13H2,1-4H3;(H,6,7).
What are the key properties of [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).