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

C23H30F3N3O4S — CID 170130268

IUPAC(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCCC3(O)COC3)c1)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C23H30F3N3O4S/c1-15-8-22(20-17(18(30)12-33-22)7-19(34-20)23(24,25)26)4-6-28(15)10-16-9-27-29(11-16)5-2-3-21(31)13-32-14-21/h7,9,11,15,18,30-31H,2-6,8,10,12-14H2,1H3/t15-,18+,22+/m0/s1
InChIKeyILVLWMPKSPATIB-QXATTWAWSA-N
MW501.57 g/mol
LogP3.45
Rot. Bonds6

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

(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 170130268) has the molecular formula C23H30F3N3O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID170130268
Molecular FormulaC23H30F3N3O4S
Molecular Weight501.57 g/mol
Exact Mass501.19
IUPAC Name(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCCC3(O)COC3)c1)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C23H30F3N3O4S/c1-15-8-22(20-17(18(30)12-33-22)7-19(34-20)23(24,25)26)4-6-28(15)10-16-9-27-29(11-16)5-2-3-21(31)13-32-14-21/h7,9,11,15,18,30-31H,2-6,8,10,12-14H2,1H3/t15-,18+,22+/m0/s1
InChIKeyILVLWMPKSPATIB-QXATTWAWSA-N
XLogP3.45
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Related Compounds

(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
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
[(2'S,7R)-2-ethyl-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-yl] 2,2,2-trifluoroacetate
CID 176655612
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
[(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
(2'S,4R)-7-methoxy-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170139050
(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 176762378
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
(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
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,2-dimethylpropanamide
CID 169139919
(2'S)-2-chloro-2',7-dimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 176762372

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 170130268) is (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(CCN1Cc1cnn(CCCC3(O)COC3)c1)OC[C@@H](O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is ILVLWMPKSPATIB-QXATTWAWSA-N. The full InChI is InChI=1S/C23H30F3N3O4S/c1-15-8-22(20-17(18(30)12-33-22)7-19(34-20)23(24,25)26)4-6-28(15)10-16-9-27-29(11-16)5-2-3-21(31)13-32-14-21/h7,9,11,15,18,30-31H,2-6,8,10,12-14H2,1H3/t15-,18+,22+/m0/s1.
What are the key properties of (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 501.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,7R)-1'-[[1-[3-(3-hydroxyoxetan-3-yl)propyl]pyrazol-4-yl]methyl]-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 170130268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).