[1-[[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]cyclopropyl]methanol

C19H23ClF2N4O2S — CID 164725629

IUPAC[1-[[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]cyclopropyl]methanol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(CO)CC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O2S/c1-11-5-18(16-12(4-15(20)29-16)19(21,22)10-28-18)6-13(23-11)14-7-26(25-24-14)8-17(9-27)2-3-17/h4,7,11,13,23,27H,2-3,5-6,8-10H2,1H3/t11-,13-,18-/m0/s1
InChIKeyBWOWFUUVKARTHS-FNFWKMNBSA-N
MW444.94 g/mol
LogP3.60
Rot. Bonds4

About [1-[[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]cyclopropyl]methanol

[1-[[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]cyclopropyl]methanol (PubChem CID 164725629) has the molecular formula C19H23ClF2N4O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is [1-[[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]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[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]cyclopropyl]methanol
PubChem CID164725629
Molecular FormulaC19H23ClF2N4O2S
Molecular Weight444.94 g/mol
Exact Mass444.12
IUPAC Name[1-[[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]cyclopropyl]methanol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(CO)CC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O2S/c1-11-5-18(16-12(4-15(20)29-16)19(21,22)10-28-18)6-13(23-11)14-7-26(25-24-14)8-17(9-27)2-3-17/h4,7,11,13,23,27H,2-3,5-6,8-10H2,1H3/t11-,13-,18-/m0/s1
InChIKeyBWOWFUUVKARTHS-FNFWKMNBSA-N
XLogP3.60
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[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]cyclopropyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[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]cyclopropyl]methanol?
The IUPAC name of [1-[[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]cyclopropyl]methanol (CID 164725629) is [1-[[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]cyclopropyl]methanol.
What is the SMILES notation for [1-[[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]cyclopropyl]methanol?
The canonical SMILES for [1-[[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]cyclopropyl]methanol is C[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(CO)CC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of [1-[[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]cyclopropyl]methanol?
The InChIKey is BWOWFUUVKARTHS-FNFWKMNBSA-N. The full InChI is InChI=1S/C19H23ClF2N4O2S/c1-11-5-18(16-12(4-15(20)29-16)19(21,22)10-28-18)6-13(23-11)14-7-26(25-24-14)8-17(9-27)2-3-17/h4,7,11,13,23,27H,2-3,5-6,8-10H2,1H3/t11-,13-,18-/m0/s1.
What are the key properties of [1-[[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]cyclopropyl]methanol?
[1-[[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]cyclopropyl]methanol has a molecular weight of 444.94 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[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]cyclopropyl]methanol is sourced from PubChem (CID 164725629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).