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

C20H23ClF2N6OS — CID 164726084

IUPAC(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ccnn1CCn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C20H23ClF2N6OS/c1-12-8-19(18-14(7-17(21)31-18)20(22,23)11-30-19)9-15(25-12)16-10-28(27-26-16)5-6-29-13(2)3-4-24-29/h3-4,7,10,12,15,25H,5-6,8-9,11H2,1-2H3/t12-,15-,19-/m0/s1
InChIKeyWFWYIRJANDURMO-ODYMNIRHSA-N
MW468.96 g/mol
LogP4.03
Rot. Bonds4

About (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726084) has the molecular formula C20H23ClF2N6OS and a molecular weight of 468.96 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726084
Molecular FormulaC20H23ClF2N6OS
Molecular Weight468.96 g/mol
Exact Mass468.13
IUPAC Name(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1ccnn1CCn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1
InChIInChI=1S/C20H23ClF2N6OS/c1-12-8-19(18-14(7-17(21)31-18)20(22,23)11-30-19)9-15(25-12)16-10-28(27-26-16)5-6-29-13(2)3-4-24-29/h3-4,7,10,12,15,25H,5-6,8-9,11H2,1-2H3/t12-,15-,19-/m0/s1
InChIKeyWFWYIRJANDURMO-ODYMNIRHSA-N
XLogP4.03
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R)-4-[4-[(2'S,6'S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-2-methylbutan-1-ol
CID 164726090
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxan-4-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164725620
5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 164725846
1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
CID 164726170
1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
CID 164726094
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
[4-(aminomethyl)phenyl]methanol;[4-(azidomethyl)phenyl]methanol;[4-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]phenyl]methanol;(2'S,6'S,7S)-2-chloro-2'-ethynyl-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];henicosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119-hexacontayne;methane;tricosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121-henhexacontayne
CID 164970337
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725952
(2'S,4S,6'S)-2-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725841
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725636
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 164726084) is (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1ccnn1CCn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCC(F)(F)c2cc(Cl)sc23)nn1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is WFWYIRJANDURMO-ODYMNIRHSA-N. The full InChI is InChI=1S/C20H23ClF2N6OS/c1-12-8-19(18-14(7-17(21)31-18)20(22,23)11-30-19)9-15(25-12)16-10-28(27-26-16)5-6-29-13(2)3-4-24-29/h3-4,7,10,12,15,25H,5-6,8-9,11H2,1-2H3/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-(5-methylpyrazol-1-yl)ethyl]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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 468.96 g/mol, XLogP of 4.03, 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-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).