(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C25H29F3N4O5S — CID 155851689

IUPAC(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c1-25-22(28)20-16-26(15-18-6-5-11-24-14-18)17-21(20)23(25)9-12-27(13-10-23)31(29,30)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-8,11,14,20-21H,9-10,12-13,15-17H2,1H3;(H,6,7)/t20-,21+;/m0./s1
InChIKeyWTBYMDWXWLPRFT-JUDYQFGCSA-N
MW554.59 g/mol
LogP2.46
Rot. Bonds4

About (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155851689) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
PubChem CID155851689
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Name(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c1-25-22(28)20-16-26(15-18-6-5-11-24-14-18)17-21(20)23(25)9-12-27(13-10-23)31(29,30)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-8,11,14,20-21H,9-10,12-13,15-17H2,1H3;(H,6,7)/t20-,21+;/m0./s1
InChIKeyWTBYMDWXWLPRFT-JUDYQFGCSA-N
XLogP2.46
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 172894487
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
(3aS,6aR)-2-methyl-1'-(pyridine-3-carbonyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 155901515
(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155858044
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(3aR,6aS)-1'-(3-methoxybenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808523
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
(3aR,6aS)-1'-(benzenesulfonyl)-5-(3-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867513
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155851689) is (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WTBYMDWXWLPRFT-JUDYQFGCSA-N. The full InChI is InChI=1S/C23H28N4O3S.C2HF3O2/c1-25-22(28)20-16-26(15-18-6-5-11-24-14-18)17-21(20)23(25)9-12-27(13-10-23)31(29,30)19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-8,11,14,20-21H,9-10,12-13,15-17H2,1H3;(H,6,7)/t20-,21+;/m0./s1.
What are the key properties of (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 554.59 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).