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

C21H31F3N4O4 — CID 155830315

IUPAC[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(C(=O)c3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(11-20-21)18(24)22-9-7-19(8-10-22)6-5-17(14-25-2)23(19)12-15-3-4-15;3-2(4,5)1(6)7/h11,13,15,17H,3-10,12,14H2,1-2H3;(H,6,7)
InChIKeyGCAQUGSLMURELU-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.55
Rot. Bonds5

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

[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830315) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830315
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC2(CCN(C(=O)c3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(11-20-21)18(24)22-9-7-19(8-10-22)6-5-17(14-25-2)23(19)12-15-3-4-15;3-2(4,5)1(6)7/h11,13,15,17H,3-10,12,14H2,1-2H3;(H,6,7)
InChIKeyGCAQUGSLMURELU-UHFFFAOYSA-N
XLogP2.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155830315) is [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCC1CCC2(CCN(C(=O)c3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GCAQUGSLMURELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(11-20-21)18(24)22-9-7-19(8-10-22)6-5-17(14-25-2)23(19)12-15-3-4-15;3-2(4,5)1(6)7/h11,13,15,17H,3-10,12,14H2,1-2H3;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).