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

C21H27F2N3O3S — CID 169140613

IUPAC(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ncc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)c(OC)n1
InChIInChI=1S/C21H27F2N3O3S/c1-13-10-21(18-14(4-7-29-21)8-16(30-18)9-17(22)23)5-6-26(13)12-15-11-24-20(28-3)25-19(15)27-2/h8,11,13,17H,4-7,9-10,12H2,1-3H3/t13-,21+/m0/s1
InChIKeyVJFVGEVTRFVYII-YEJXKQKISA-N
MW439.53 g/mol
LogP3.82
Rot. Bonds6

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

(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169140613) has the molecular formula C21H27F2N3O3S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)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'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169140613
Molecular FormulaC21H27F2N3O3S
Molecular Weight439.53 g/mol
Exact Mass439.17
IUPAC Name(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ncc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)c(OC)n1
InChIInChI=1S/C21H27F2N3O3S/c1-13-10-21(18-14(4-7-29-21)8-16(30-18)9-17(22)23)5-6-26(13)12-15-11-24-20(28-3)25-19(15)27-2/h8,11,13,17H,4-7,9-10,12H2,1-3H3/t13-,21+/m0/s1
InChIKeyVJFVGEVTRFVYII-YEJXKQKISA-N
XLogP3.82
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
CID 102337776
5-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
CID 102526282
1'-[1-[2-(Trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
CID 126701727
5-Methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
CID 126702358
4-[2,2,2-Trifluoro-1-(5-phenylthiophen-2-yl)ethoxy]pyrimidine
CID 141176930
[5-Methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanol
CID 146214025
2-Methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 156233115
2-(2,2-Difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138707
3-[[5-[(2-Ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 169139913
3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]-1,1,1-trifluoropropan-2-ol
CID 169140158
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140177
5-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-fluorophenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-2,4-dimethoxypyrimidine
CID 102337777

Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)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'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140613) is (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)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'-[(2,4-dimethoxypyrimidin-5-yl)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'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COc1ncc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(CC(F)F)sc23)c(OC)n1.
What is the InChIKey of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VJFVGEVTRFVYII-YEJXKQKISA-N. The full InChI is InChI=1S/C21H27F2N3O3S/c1-13-10-21(18-14(4-7-29-21)8-16(30-18)9-17(22)23)5-6-26(13)12-15-11-24-20(28-3)25-19(15)27-2/h8,11,13,17H,4-7,9-10,12H2,1-3H3/t13-,21+/m0/s1.
What are the key properties of (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 439.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-(2,2-difluoroethyl)-1'-[(2,4-dimethoxypyrimidin-5-yl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).