5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one

C20H20ClF2N5O2S — CID 164725656

IUPAC5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(=O)[nH]c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2N5O2S/c1-11-5-19(18-13(4-16(21)31-18)20(22,23)10-30-19)6-14(25-11)15-9-28(27-26-15)8-12-2-3-17(29)24-7-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3,(H,24,29)/t11-,14-,19-/m0/s1
InChIKeyREIRHJGWLNGWFE-KLRAXDNASA-N
MW467.93 g/mol
LogP3.56
Rot. Bonds3

About 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one

5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 164725656) has the molecular formula C20H20ClF2N5O2S and a molecular weight of 467.93 g/mol. Its IUPAC name is 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one
PubChem CID164725656
Molecular FormulaC20H20ClF2N5O2S
Molecular Weight467.93 g/mol
Exact Mass467.10
IUPAC Name5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(=O)[nH]c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H20ClF2N5O2S/c1-11-5-19(18-13(4-16(21)31-18)20(22,23)10-30-19)6-14(25-11)15-9-28(27-26-15)8-12-2-3-17(29)24-7-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3,(H,24,29)/t11-,14-,19-/m0/s1
InChIKeyREIRHJGWLNGWFE-KLRAXDNASA-N
XLogP3.56
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one (CID 164725656) is 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc(=O)[nH]c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is REIRHJGWLNGWFE-KLRAXDNASA-N. The full InChI is InChI=1S/C20H20ClF2N5O2S/c1-11-5-19(18-13(4-16(21)31-18)20(22,23)10-30-19)6-14(25-11)15-9-28(27-26-15)8-12-2-3-17(29)24-7-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3,(H,24,29)/t11-,14-,19-/m0/s1.
What are the key properties of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one?
5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 467.93 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 164725656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).