3-[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]-2-methylpropan-1-ol

C18H23ClF2N4O2S — CID 164725529

IUPAC3-[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]-2-methylpropan-1-ol
SMILESCC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H23ClF2N4O2S/c1-10(8-26)6-25-7-14(23-24-25)13-5-17(4-11(2)22-13)16-12(3-15(19)28-16)18(20,21)9-27-17/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10?,11-,13-,17-/m0/s1
InChIKeyICRIGRAJFWYICZ-JEGLBNJZSA-N
MW432.92 g/mol
LogP3.45
Rot. Bonds4

About 3-[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]-2-methylpropan-1-ol

3-[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]-2-methylpropan-1-ol (PubChem CID 164725529) has the molecular formula C18H23ClF2N4O2S and a molecular weight of 432.92 g/mol. Its IUPAC name is 3-[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]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[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]-2-methylpropan-1-ol
PubChem CID164725529
Molecular FormulaC18H23ClF2N4O2S
Molecular Weight432.92 g/mol
Exact Mass432.12
IUPAC Name3-[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]-2-methylpropan-1-ol
SMILESCC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H23ClF2N4O2S/c1-10(8-26)6-25-7-14(23-24-25)13-5-17(4-11(2)22-13)16-12(3-15(19)28-16)18(20,21)9-27-17/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10?,11-,13-,17-/m0/s1
InChIKeyICRIGRAJFWYICZ-JEGLBNJZSA-N
XLogP3.45
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[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]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-2-methylpropan-1-ol?
The IUPAC name of 3-[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]-2-methylpropan-1-ol (CID 164725529) is 3-[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]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[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]-2-methylpropan-1-ol?
The canonical SMILES for 3-[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]-2-methylpropan-1-ol is CC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1.
What is the InChIKey of 3-[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]-2-methylpropan-1-ol?
The InChIKey is ICRIGRAJFWYICZ-JEGLBNJZSA-N. The full InChI is InChI=1S/C18H23ClF2N4O2S/c1-10(8-26)6-25-7-14(23-24-25)13-5-17(4-11(2)22-13)16-12(3-15(19)28-16)18(20,21)9-27-17/h3,7,10-11,13,22,26H,4-6,8-9H2,1-2H3/t10?,11-,13-,17-/m0/s1.
What are the key properties of 3-[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]-2-methylpropan-1-ol?
3-[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]-2-methylpropan-1-ol has a molecular weight of 432.92 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-2-methylpropan-1-ol is sourced from PubChem (CID 164725529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).