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

C23H26ClF2N5OS — CID 164726089

IUPAC(2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(C)nc(CCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)c1
InChIInChI=1S/C23H26ClF2N5OS/c1-13-6-14(2)27-16(7-13)4-5-31-11-19(29-30-31)18-10-22(9-15(3)28-18)21-17(8-20(24)33-21)23(25,26)12-32-22/h6-8,11,15,18,28H,4-5,9-10,12H2,1-3H3/t15-,18-,22-/m0/s1
InChIKeyVLLUVADDNDXPKN-VPKVUBIPSA-N
MW494.01 g/mol
LogP5.08
Rot. Bonds4

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

(2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726089) has the molecular formula C23H26ClF2N5OS and a molecular weight of 494.01 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726089
Molecular FormulaC23H26ClF2N5OS
Molecular Weight494.01 g/mol
Exact Mass493.15
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1cc(C)nc(CCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)c1
InChIInChI=1S/C23H26ClF2N5OS/c1-13-6-14(2)27-16(7-13)4-5-31-11-19(29-30-31)18-10-22(9-15(3)28-18)21-17(8-20(24)33-21)23(25,26)12-32-22/h6-8,11,15,18,28H,4-5,9-10,12H2,1-3H3/t15-,18-,22-/m0/s1
InChIKeyVLLUVADDNDXPKN-VPKVUBIPSA-N
XLogP5.08
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-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-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164726089) is (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1cc(C)nc(CCn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)c1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VLLUVADDNDXPKN-VPKVUBIPSA-N. The full InChI is InChI=1S/C23H26ClF2N5OS/c1-13-6-14(2)27-16(7-13)4-5-31-11-19(29-30-31)18-10-22(9-15(3)28-18)21-17(8-20(24)33-21)23(25,26)12-32-22/h6-8,11,15,18,28H,4-5,9-10,12H2,1-3H3/t15-,18-,22-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 494.01 g/mol, XLogP of 5.08, 4 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-2'-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]triazol-4-yl]-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).