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

C20H21ClF2N6OS — CID 164726032

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C20H21ClF2N6OS/c1-11-4-19(18-14(3-17(21)31-18)20(22,23)10-30-19)5-15(26-11)16-9-29(28-27-16)8-13-6-24-12(2)25-7-13/h3,6-7,9,11,15,26H,4-5,8,10H2,1-2H3/t11-,15-,19-/m0/s1
InChIKeyLHWWNGNXOOWQRO-LLJZQGTPSA-N
MW466.95 g/mol
LogP3.97
Rot. Bonds3

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726032) 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-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726032
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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1
InChIInChI=1S/C20H21ClF2N6OS/c1-11-4-19(18-14(3-17(21)31-18)20(22,23)10-30-19)5-15(26-11)16-9-29(28-27-16)8-13-6-24-12(2)25-7-13/h3,6-7,9,11,15,26H,4-5,8,10H2,1-2H3/t11-,15-,19-/m0/s1
InChIKeyLHWWNGNXOOWQRO-LLJZQGTPSA-N
XLogP3.97
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164726032) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1ncc(Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cn1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[(2-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is LHWWNGNXOOWQRO-LLJZQGTPSA-N. The full InChI is InChI=1S/C20H21ClF2N6OS/c1-11-4-19(18-14(3-17(21)31-18)20(22,23)10-30-19)5-15(26-11)16-9-29(28-27-16)8-13-6-24-12(2)25-7-13/h3,6-7,9,11,15,26H,4-5,8,10H2,1-2H3/t11-,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-methylpyrimidin-5-yl)methyl]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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 466.95 g/mol, XLogP of 3.97, 3 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-methylpyrimidin-5-yl)methyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).