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

C20H23F3N2OS — CID 169138886

IUPAC(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1ncccc1F)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C20H23F3N2OS/c1-13-11-20(5-7-25(13)12-17-16(21)3-2-6-24-17)19-14(4-8-26-20)9-15(27-19)10-18(22)23/h2-3,6,9,13,18H,4-5,7-8,10-12H2,1H3/t13-,20+/m0/s1
InChIKeyZXFSZHDGWHQLKB-RNODOKPDSA-N
MW396.48 g/mol
LogP4.54
Rot. Bonds4

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

(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169138886) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169138886
Molecular FormulaC20H23F3N2OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1ncccc1F)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C20H23F3N2OS/c1-13-11-20(5-7-25(13)12-17-16(21)3-2-6-24-17)19-14(4-8-26-20)9-15(27-19)10-18(22)23/h2-3,6,9,13,18H,4-5,7-8,10-12H2,1H3/t13-,20+/m0/s1
InChIKeyZXFSZHDGWHQLKB-RNODOKPDSA-N
XLogP4.54
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169138886) is (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1ncccc1F)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is ZXFSZHDGWHQLKB-RNODOKPDSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c1-13-11-20(5-7-25(13)12-17-16(21)3-2-6-24-17)19-14(4-8-26-20)9-15(27-19)10-18(22)23/h2-3,6,9,13,18H,4-5,7-8,10-12H2,1H3/t13-,20+/m0/s1.
What are the key properties of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 396.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(3-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169138886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).