4-[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]propyl]oxane-4-carbonitrile

C27H35F3N4O3S — CID 170143887

About 4-[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]propyl]oxane-4-carbonitrile

4-[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]propyl]oxane-4-carbonitrile (PubChem CID 170143887) has the molecular formula C27H35F3N4O3S and a molecular weight of 552.66 g/mol. Its IUPAC name is 4-[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]propyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[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]propyl]oxane-4-carbonitrile
• PubChem CID: 170143887
• Molecular Formula: C27H35F3N4O3S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.24
• IUPAC Name: 4-[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]propyl]oxane-4-carbonitrile
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cnn(CCCC3(C#N)CCOCC3)c1)OCCc1c2sc(C(F)(F)F)c1CO
• InChI: InChI=1S/C27H35F3N4O3S/c1-19-13-26(23-21(3-10-37-26)22(17-35)24(38-23)27(28,29)30)5-9-33(19)15-20-14-32-34(16-20)8-2-4-25(18-31)6-11-36-12-7-25/h14,16,19,35H,2-13,15,17H2,1H3/t19-,26+/m0/s1
• InChIKey: QTHIJWAZBWCDMV-AFMDSPMNSA-N
• XLogP: 5.01
• TPSA: 83.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[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]propyl]oxane-4-carbonitrile?

The IUPAC name of 4-[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]propyl]oxane-4-carbonitrile (CID 170143887) is 4-[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]propyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[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]propyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[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]propyl]oxane-4-carbonitrile is C[C@H]1C[C@@]2(CCN1Cc1cnn(CCCC3(C#N)CCOCC3)c1)OCCc1c2sc(C(F)(F)F)c1CO.

What is the InChIKey of 4-[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]propyl]oxane-4-carbonitrile?

The InChIKey is QTHIJWAZBWCDMV-AFMDSPMNSA-N. The full InChI is InChI=1S/C27H35F3N4O3S/c1-19-13-26(23-21(3-10-37-26)22(17-35)24(38-23)27(28,29)30)5-9-33(19)15-20-14-32-34(16-20)8-2-4-25(18-31)6-11-36-12-7-25/h14,16,19,35H,2-13,15,17H2,1H3/t19-,26+/m0/s1.

What are the key properties of 4-[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]propyl]oxane-4-carbonitrile?

4-[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]propyl]oxane-4-carbonitrile has a molecular weight of 552.66 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]propyl]oxane-4-carbonitrile is sourced from PubChem (CID 170143887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).