5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C22H22ClF2N3OS — CID 123454151

IUPAC5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ccccc2Cl)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C22H22ClF2N3OS/c1-14-15(13-28(27-14)18-5-3-2-4-17(18)23)12-19-22(24,25)16-6-11-30-20(16)21(29-19)7-9-26-10-8-21/h2-6,11,13,19,26H,7-10,12H2,1H3
InChIKeyVIJNJJAIQLKKHV-UHFFFAOYSA-N
MW449.95 g/mol
LogP5.21
Rot. Bonds3

About 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123454151) has the molecular formula C22H22ClF2N3OS and a molecular weight of 449.95 g/mol. Its IUPAC name is 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123454151
Molecular FormulaC22H22ClF2N3OS
Molecular Weight449.95 g/mol
Exact Mass449.11
IUPAC Name5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ccccc2Cl)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C22H22ClF2N3OS/c1-14-15(13-28(27-14)18-5-3-2-4-17(18)23)12-19-22(24,25)16-6-11-30-20(16)21(29-19)7-9-26-10-8-21/h2-6,11,13,19,26H,7-10,12H2,1H3
InChIKeyVIJNJJAIQLKKHV-UHFFFAOYSA-N
XLogP5.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123454151) is 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ccccc2Cl)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F.
What is the InChIKey of 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VIJNJJAIQLKKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3OS/c1-14-15(13-28(27-14)18-5-3-2-4-17(18)23)12-19-22(24,25)16-6-11-30-20(16)21(29-19)7-9-26-10-8-21/h2-6,11,13,19,26H,7-10,12H2,1H3.
What are the key properties of 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 449.95 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123454151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).