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

C24H32F3N3O3S — CID 170130126

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

[(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 170130126) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

• Compound Name: [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
• PubChem CID: 170130126
• Molecular Formula: C24H32F3N3O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.21
• IUPAC Name: [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cnn(CCC3CCOC3)c1)OCCc1c2sc(C(F)(F)F)c1CO
• InChI: InChI=1S/C24H32F3N3O3S/c1-16-10-23(21-19(4-9-33-23)20(14-31)22(34-21)24(25,26)27)5-7-29(16)12-18-11-28-30(13-18)6-2-17-3-8-32-15-17/h11,13,16-17,31H,2-10,12,14-15H2,1H3/t16-,17?,23+/m0/s1
• InChIKey: JAVYEUWMVZJFMA-BJZPFVDKSA-N
• XLogP: 4.33
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 170130126) is [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

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

The canonical SMILES for [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is C[C@H]1C[C@@]2(CCN1Cc1cnn(CCC3CCOC3)c1)OCCc1c2sc(C(F)(F)F)c1CO.

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

The InChIKey is JAVYEUWMVZJFMA-BJZPFVDKSA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-16-10-23(21-19(4-9-33-23)20(14-31)22(34-21)24(25,26)27)5-7-29(16)12-18-11-28-30(13-18)6-2-17-3-8-32-15-17/h11,13,16-17,31H,2-10,12,14-15H2,1H3/t16-,17?,23+/m0/s1.

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

[(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 499.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 170130126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).