ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate

C26H27ClF3N3O3S — CID 162589097

IUPACethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2=C(F)C=CC=CCC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C26H27ClF3N3O3S/c1-2-35-24(34)22-17(15-33(31-22)20-8-6-4-3-5-7-19(20)28)14-32-11-9-25(10-12-32)23-18(13-21(27)37-23)26(29,30)16-36-25/h3-5,7,13,15H,2,6,8-12,14,16H2,1H3
InChIKeyXMWWUKWUYIPDLN-UHFFFAOYSA-N
MW554.03 g/mol
LogP6.43
Rot. Bonds5

About ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate

ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate (PubChem CID 162589097) has the molecular formula C26H27ClF3N3O3S and a molecular weight of 554.03 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate
PubChem CID162589097
Molecular FormulaC26H27ClF3N3O3S
Molecular Weight554.03 g/mol
Exact Mass553.14
IUPAC Nameethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2=C(F)C=CC=CCC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C26H27ClF3N3O3S/c1-2-35-24(34)22-17(15-33(31-22)20-8-6-4-3-5-7-19(20)28)14-32-11-9-25(10-12-32)23-18(13-21(27)37-23)26(29,30)16-36-25/h3-5,7,13,15H,2,6,8-12,14,16H2,1H3
InChIKeyXMWWUKWUYIPDLN-UHFFFAOYSA-N
XLogP6.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 152757182
[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol
CID 90078379
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268598
ethyl 4-[(4-cyanopiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118175253
diethyl 3,4,5-trichloropyridine-2,6-dicarboxylate;ethane
CID 145166855
2-chloro-1'-[(6-methyl-2-pyridinyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139298
3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56701671
(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
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
CID 118904901
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
1-[(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169137761

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate (CID 162589097) is ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2=C(F)C=CC=CCC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate?
The InChIKey is XMWWUKWUYIPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3S/c1-2-35-24(34)22-17(15-33(31-22)20-8-6-4-3-5-7-19(20)28)14-32-11-9-25(10-12-32)23-18(13-21(27)37-23)26(29,30)16-36-25/h3-5,7,13,15H,2,6,8-12,14,16H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate?
ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate has a molecular weight of 554.03 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 162589097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).