(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

C23H32F3N5O6S — CID 155856908

About (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856908) has the molecular formula C23H32F3N5O6S and a molecular weight of 563.60 g/mol. Its IUPAC name is (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155856908
• Molecular Formula: C23H32F3N5O6S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.20
• IUPAC Name: (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)[C@@]12CCC3(CCN(C(=O)Nc4ccncc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N5O4S.C2HF3O2/c1-24(2)18(27)21-7-6-20(17(21)14-26(15-21)31(3,29)30)8-12-25(13-9-20)19(28)23-16-4-10-22-11-5-16;3-2(4,5)1(6)7/h4-5,10-11,17H,6-9,12-15H2,1-3H3,(H,22,23,28);(H,6,7)/t17-,21+;/m0./s1
• InChIKey: ODXPJZBDVGSUHR-CQVJSGDESA-N
• XLogP: 2.09
• TPSA: 140.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155856908) is (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@]12CCC3(CCN(C(=O)Nc4ccncc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ODXPJZBDVGSUHR-CQVJSGDESA-N. The full InChI is InChI=1S/C21H31N5O4S.C2HF3O2/c1-24(2)18(27)21-7-6-20(17(21)14-26(15-21)31(3,29)30)8-12-25(13-9-20)19(28)23-16-4-10-22-11-5-16;3-2(4,5)1(6)7/h4-5,10-11,17H,6-9,12-15H2,1-3H3,(H,22,23,28);(H,6,7)/t17-,21+;/m0./s1.

What are the key properties of (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?

(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.60 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).