2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C24H34F3N3O3 — CID 118743251

IUPAC2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(Cc1ccncc1)CC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c26-21(25-13-1-2-14-25)17-19-3-7-22(8-4-19)9-15-24(16-10-22)18-20-5-11-23-12-6-20;3-2(4,5)1(6)7/h5-6,11-12,19H,1-4,7-10,13-18H2;(H,6,7)
InChIKeyRCHPQSLBZVDIOR-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743251) has the molecular formula C24H34F3N3O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743251
Molecular FormulaC24H34F3N3O3
Molecular Weight469.55 g/mol
Exact Mass469.26
IUPAC Name2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCC2(CC1)CCN(Cc1ccncc1)CC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O.C2HF3O2/c26-21(25-13-1-2-14-25)17-19-3-7-22(8-4-19)9-15-24(16-10-22)18-20-5-11-23-12-6-20;3-2(4,5)1(6)7/h5-6,11-12,19H,1-4,7-10,13-18H2;(H,6,7)
InChIKeyRCHPQSLBZVDIOR-UHFFFAOYSA-N
XLogP4.50
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155853693
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42533137
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 97451310
2-hydroxy-1-[7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]ethanone
CID 97472798
(1R,2R)-1-piperidin-1-yl-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 154889646
2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154892912
2-[3-(furan-3-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829320
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 146122570

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 118743251) is 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CCC2(CC1)CCN(Cc1ccncc1)CC2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RCHPQSLBZVDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O.C2HF3O2/c26-21(25-13-1-2-14-25)17-19-3-7-22(8-4-19)9-15-24(16-10-22)18-20-5-11-23-12-6-20;3-2(4,5)1(6)7/h5-6,11-12,19H,1-4,7-10,13-18H2;(H,6,7).
What are the key properties of 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).