[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 155834729

IUPAC[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)OC3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(12-20-21)14-22-10-6-19(7-11-22)5-4-17(25-15-19)18(24)23-8-2-3-9-23;3-2(4,5)1(6)7/h12-13,17H,2-11,14-15H2,1H3;(H,6,7)
InChIKeyIPYNVUIIQYBWHH-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.44
Rot. Bonds3

About [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834729) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155834729
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)OC3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(12-20-21)14-22-10-6-19(7-11-22)5-4-17(25-15-19)18(24)23-8-2-3-9-23;3-2(4,5)1(6)7/h12-13,17H,2-11,14-15H2,1H3;(H,6,7)
InChIKeyIPYNVUIIQYBWHH-UHFFFAOYSA-N
XLogP2.44
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide
CID 118743174
9-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743173
1-[(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 127023084
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
[(4R,4aR,8aR)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825006
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825063
N,N-dimethyl-2-[[6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155827327
2-[[2-[(1-Methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155827697
(3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155829417
[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
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829638
[(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155831800

Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155834729) is [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CCC(C(=O)N4CCCC4)OC3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IPYNVUIIQYBWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-21-13-16(12-20-21)14-22-10-6-19(7-11-22)5-4-17(25-15-19)18(24)23-8-2-3-9-23;3-2(4,5)1(6)7/h12-13,17H,2-11,14-15H2,1H3;(H,6,7).
What are the key properties of [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).