1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid

C26H33F3N4O5 — CID 155858043

IUPAC1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C[C@H]2C3(CCN(C(=O)c4cccnc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3.C2HF3O2/c1-18(29)28-16-20-23(6-7-24(20,17-28)22(31)27-11-2-3-12-27)8-13-26(14-9-23)21(30)19-5-4-10-25-15-19;3-2(4,5)1(6)7/h4-5,10,15,20H,2-3,6-9,11-14,16-17H2,1H3;(H,6,7)/t20-,24+;/m0./s1
InChIKeyWYAKKAJUOQUKBR-CELUQASASA-N
MW538.57 g/mol
LogP2.82
Rot. Bonds2

About 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155858043) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155858043
Molecular FormulaC26H33F3N4O5
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC Name1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C[C@H]2C3(CCN(C(=O)c4cccnc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3.C2HF3O2/c1-18(29)28-16-20-23(6-7-24(20,17-28)22(31)27-11-2-3-12-27)8-13-26(14-9-23)21(30)19-5-4-10-25-15-19;3-2(4,5)1(6)7/h4-5,10,15,20H,2-3,6-9,11-14,16-17H2,1H3;(H,6,7)/t20-,24+;/m0./s1
InChIKeyWYAKKAJUOQUKBR-CELUQASASA-N
XLogP2.82
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439288
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554
N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825972
(5S,9S)-2,9-dimethyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155847909
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155847310
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-thiophen-3-ylmethanone
CID 97360339
[(3aS,6aS)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-(furan-2-yl)methanone
CID 97385108
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
(5S,9S)-9-phenyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127023256
[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841616

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155858043) is 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1C[C@H]2C3(CCN(C(=O)c4cccnc4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WYAKKAJUOQUKBR-CELUQASASA-N. The full InChI is InChI=1S/C24H32N4O3.C2HF3O2/c1-18(29)28-16-20-23(6-7-24(20,17-28)22(31)27-11-2-3-12-27)8-13-26(14-9-23)21(30)19-5-4-10-25-15-19;3-2(4,5)1(6)7/h4-5,10,15,20H,2-3,6-9,11-14,16-17H2,1H3;(H,6,7)/t20-,24+;/m0./s1.
What are the key properties of 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 538.57 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).