ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide

C22H31F3N4O4S — CID 169139278

About ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide

ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide (PubChem CID 169139278) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide
• PubChem CID: 169139278
• Molecular Formula: C22H31F3N4O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.20
• IUPAC Name: ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide
• SMILES: CC.NC(=O)C(O)Cn1cc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2CO)cn1
• InChI: InChI=1S/C20H25F3N4O4S.C2H6/c21-20(22,23)17-14(11-28)13-1-6-31-19(16(13)32-17)2-4-26(5-3-19)8-12-7-25-27(9-12)10-15(29)18(24)30;1-2/h7,9,15,28-29H,1-6,8,10-11H2,(H2,24,30);1-2H3
• InChIKey: SPAVIGNZKUIXJM-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 113.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide (CID 169139278) is ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide.

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

The canonical SMILES for ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide is CC.NC(=O)C(O)Cn1cc(CN2CCC3(CC2)OCCc2c3sc(C(F)(F)F)c2CO)cn1.

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

The InChIKey is SPAVIGNZKUIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O4S.C2H6/c21-20(22,23)17-14(11-28)13-1-6-31-19(16(13)32-17)2-4-26(5-3-19)8-12-7-25-27(9-12)10-15(29)18(24)30;1-2/h7,9,15,28-29H,1-6,8,10-11H2,(H2,24,30);1-2H3.

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

ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide has a molecular weight of 504.58 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-hydroxy-3-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 169139278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).