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

C20H24ClF3N4O2S — CID 164725646

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H24ClF3N4O2S/c1-12-7-19(17-13(6-16(21)31-17)20(23,24)11-30-19)8-14(25-12)15-9-28(27-26-15)10-18(22)2-4-29-5-3-18/h6,9,12,14,25H,2-5,7-8,10-11H2,1H3/t12-,14-,19-/m0/s1
InChIKeyDTHGBUDSKRYDDY-PJFSTRORSA-N
MW476.95 g/mol
LogP4.34
Rot. Bonds3

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

(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725646) has the molecular formula C20H24ClF3N4O2S and a molecular weight of 476.95 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725646
Molecular FormulaC20H24ClF3N4O2S
Molecular Weight476.95 g/mol
Exact Mass476.13
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C20H24ClF3N4O2S/c1-12-7-19(17-13(6-16(21)31-17)20(23,24)11-30-19)8-14(25-12)15-9-28(27-26-15)10-18(22)2-4-29-5-3-18/h6,9,12,14,25H,2-5,7-8,10-11H2,1H3/t12-,14-,19-/m0/s1
InChIKeyDTHGBUDSKRYDDY-PJFSTRORSA-N
XLogP4.34
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[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'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164725646) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[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'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(C[C@@H](c3cn(CC4(F)CCOCC4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is DTHGBUDSKRYDDY-PJFSTRORSA-N. The full InChI is InChI=1S/C20H24ClF3N4O2S/c1-12-7-19(17-13(6-16(21)31-17)20(23,24)11-30-19)8-14(25-12)15-9-28(27-26-15)10-18(22)2-4-29-5-3-18/h6,9,12,14,25H,2-5,7-8,10-11H2,1H3/t12-,14-,19-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 476.95 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-[1-[(4-fluorooxan-4-yl)methyl]triazol-4-yl]-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).