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

C20H21ClF2N6OS — CID 164726046

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CCc4ccncn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H21ClF2N6OS/c1-12-7-19(18-14(6-17(21)31-18)20(22,23)10-30-19)8-15(26-12)16-9-29(28-27-16)5-3-13-2-4-24-11-25-13/h2,4,6,9,11-12,15,26H,3,5,7-8,10H2,1H3/t12-,15-,19-/m0/s1
InChIKeyZANNQUMCPFMVKS-ODYMNIRHSA-N
MW466.95 g/mol
LogP3.86
Rot. Bonds4

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

(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726046) has the molecular formula C20H21ClF2N6OS and a molecular weight of 466.95 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726046
Molecular FormulaC20H21ClF2N6OS
Molecular Weight466.95 g/mol
Exact Mass466.12
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CCc4ccncn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H21ClF2N6OS/c1-12-7-19(18-14(6-17(21)31-18)20(22,23)10-30-19)8-15(26-12)16-9-29(28-27-16)5-3-13-2-4-24-11-25-13/h2,4,6,9,11-12,15,26H,3,5,7-8,10H2,1H3/t12-,15-,19-/m0/s1
InChIKeyZANNQUMCPFMVKS-ODYMNIRHSA-N
XLogP3.86
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ly-2940094
CID 52914971
2-chloro-4,4-difluoro-1'-[[1-[3-(1H-imidazol-2-yl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268566
2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 52914970
2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methylpyridin-2-yl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 52933278
2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 52934949
2-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methylamino]acetamide
CID 58268538
2-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]propan-2-ol
CID 58268545
2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)pyridin-2-yl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268547
1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]-N-methylmethanamine
CID 58268554
[4-[(2-Chloro-4,4-difluoro-spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridyl)pyrazol-3-yl]methanol
CID 58268557
2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridyl)-3-(isopropoxymethyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268564
2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)pyridin-2-yl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268567

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164726046) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(CCc4ccncn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is ZANNQUMCPFMVKS-ODYMNIRHSA-N. The full InChI is InChI=1S/C20H21ClF2N6OS/c1-12-7-19(18-14(6-17(21)31-18)20(22,23)10-30-19)8-15(26-12)16-9-29(28-27-16)5-3-13-2-4-24-11-25-13/h2,4,6,9,11-12,15,26H,3,5,7-8,10H2,1H3/t12-,15-,19-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 466.95 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(2-pyrimidin-4-ylethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).