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

C22H30F3N3O4S — CID 169138937

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

(2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 169138937) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

Molecular Properties

• Compound Name: (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
• PubChem CID: 169138937
• Molecular Formula: C22H30F3N3O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.19
• IUPAC Name: (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(C)(C)O)c1)OC[C@@H](O)c1cc(C(F)(F)F)sc12
• InChI: InChI=1S/C22H30F3N3O4S/c1-13-7-21(19-15(16(29)12-32-21)6-18(33-19)22(23,24)25)4-5-27(13)9-14-8-26-28(10-14)11-17(30)20(2,3)31/h6,8,10,13,16-17,29-31H,4-5,7,9,11-12H2,1-3H3/t13-,16+,17+,21+/m0/s1
• InChIKey: SLRZTWAEDVPJTI-UWBHQEEUSA-N
• XLogP: 3.04
• TPSA: 90.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 169138937) is (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

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

The canonical SMILES for (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol is C[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(C)(C)O)c1)OC[C@@H](O)c1cc(C(F)(F)F)sc12.

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

The InChIKey is SLRZTWAEDVPJTI-UWBHQEEUSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c1-13-7-21(19-15(16(29)12-32-21)6-18(33-19)22(23,24)25)4-5-27(13)9-14-8-26-28(10-14)11-17(30)20(2,3)31/h6,8,10,13,16-17,29-31H,4-5,7,9,11-12H2,1-3H3/t13-,16+,17+,21+/m0/s1.

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

(2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 489.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 169138937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).