5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one

C19H26F2N2O2S — CID 170128849

IUPAC5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@]2(CCN1CC1CCC(=O)N1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H26F2N2O2S/c1-12-10-19(5-6-23(12)11-14-2-3-17(24)22-14)18-13(4-7-25-19)8-15(26-18)9-16(20)21/h8,12,14,16H,2-7,9-11H2,1H3,(H,22,24)/t12-,14?,19+/m0/s1
InChIKeyCJWBKAXKNAVCGC-BOKJEVAUSA-N
MW384.49 g/mol
LogP3.09
Rot. Bonds4

About 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one

5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one (PubChem CID 170128849) has the molecular formula C19H26F2N2O2S and a molecular weight of 384.49 g/mol. Its IUPAC name is 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one
PubChem CID170128849
Molecular FormulaC19H26F2N2O2S
Molecular Weight384.49 g/mol
Exact Mass384.17
IUPAC Name5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one
SMILESC[C@H]1C[C@@]2(CCN1CC1CCC(=O)N1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H26F2N2O2S/c1-12-10-19(5-6-23(12)11-14-2-3-17(24)22-14)18-13(4-7-25-19)8-15(26-18)9-16(20)21/h8,12,14,16H,2-7,9-11H2,1H3,(H,22,24)/t12-,14?,19+/m0/s1
InChIKeyCJWBKAXKNAVCGC-BOKJEVAUSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
CID 170128798
2-[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]cyclopentan-1-ol
CID 170128756
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 169140045
3-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2-hydroxy-N-methylpropanamide
CID 169138579
(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
CID 169138961
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol
CID 169139665
(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)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228

Frequently Asked Questions

What is the IUPAC name of 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one (CID 170128849) is 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one is C[C@H]1C[C@@]2(CCN1CC1CCC(=O)N1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one?
The InChIKey is CJWBKAXKNAVCGC-BOKJEVAUSA-N. The full InChI is InChI=1S/C19H26F2N2O2S/c1-12-10-19(5-6-23(12)11-14-2-3-17(24)22-14)18-13(4-7-25-19)8-15(26-18)9-16(20)21/h8,12,14,16H,2-7,9-11H2,1H3,(H,22,24)/t12-,14?,19+/m0/s1.
What are the key properties of 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one?
5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one has a molecular weight of 384.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170128849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).