(2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide

C23H31F3N4O4S — CID 169140565

About (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide

(2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide (PubChem CID 169140565) has the molecular formula C23H31F3N4O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide
• PubChem CID: 169140565
• Molecular Formula: C23H31F3N4O4S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.20
• IUPAC Name: (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(=O)N(C)C)c1)OCCc1c2sc(C(F)(F)F)c1CO
• InChI: InChI=1S/C23H31F3N4O4S/c1-14-8-22(19-16(4-7-34-22)17(13-31)20(35-19)23(24,25)26)5-6-29(14)10-15-9-27-30(11-15)12-18(32)21(33)28(2)3/h9,11,14,18,31-32H,4-8,10,12-13H2,1-3H3/t14-,18+,22+/m0/s1
• InChIKey: BEPZOFAABLGEPY-GKIWIXTESA-N
• XLogP: 2.36
• TPSA: 91.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The IUPAC name of (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide (CID 169140565) is (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The canonical SMILES for (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide is C[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(=O)N(C)C)c1)OCCc1c2sc(C(F)(F)F)c1CO.

What is the InChIKey of (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

The InChIKey is BEPZOFAABLGEPY-GKIWIXTESA-N. The full InChI is InChI=1S/C23H31F3N4O4S/c1-14-8-22(19-16(4-7-34-22)17(13-31)20(35-19)23(24,25)26)5-6-29(14)10-15-9-27-30(11-15)12-18(32)21(33)28(2)3/h9,11,14,18,31-32H,4-8,10,12-13H2,1-3H3/t14-,18+,22+/m0/s1.

What are the key properties of (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide?

(2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide has a molecular weight of 516.59 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 169140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).