[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155829628

IUPAC[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-20-13-15(12-19-20)14-21-10-6-18(7-11-21)5-4-16(24-18)17(23)22-8-2-3-9-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyQCVGHIXEZGCKGT-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.19
Rot. Bonds3

About [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829628) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829628
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-20-13-15(12-19-20)14-21-10-6-18(7-11-21)5-4-16(24-18)17(23)22-8-2-3-9-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyQCVGHIXEZGCKGT-UHFFFAOYSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829628) is [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QCVGHIXEZGCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-20-13-15(12-19-20)14-21-10-6-18(7-11-21)5-4-16(24-18)17(23)22-8-2-3-9-22;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7).
What are the key properties of [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).