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

C19H19ClF2N6OS — CID 164725615

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cnccn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H19ClF2N6OS/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(25-11)15-9-28(27-26-15)8-12-7-23-2-3-24-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3/t11-,14-,18-/m0/s1
InChIKeyXFVJMDSLKWAERD-MIUNTBIASA-N
MW452.92 g/mol
LogP3.66
Rot. Bonds3

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725615) has the molecular formula C19H19ClF2N6OS and a molecular weight of 452.92 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725615
Molecular FormulaC19H19ClF2N6OS
Molecular Weight452.92 g/mol
Exact Mass452.10
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cnccn4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H19ClF2N6OS/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(25-11)15-9-28(27-26-15)8-12-7-23-2-3-24-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3/t11-,14-,18-/m0/s1
InChIKeyXFVJMDSLKWAERD-MIUNTBIASA-N
XLogP3.66
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725615) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4cnccn4)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XFVJMDSLKWAERD-MIUNTBIASA-N. The full InChI is InChI=1S/C19H19ClF2N6OS/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(25-11)15-9-28(27-26-15)8-12-7-23-2-3-24-12/h2-4,7,9,11,14,25H,5-6,8,10H2,1H3/t11-,14-,18-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(pyrazin-2-ylmethyl)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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 452.92 g/mol, XLogP of 3.66, 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-(pyrazin-2-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).