5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C22H21F4N3OS — CID 123294737

IUPAC5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2c(F)cccc2F)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C22H21F4N3OS/c1-13-14(12-29(28-13)19-16(23)3-2-4-17(19)24)11-18-22(25,26)15-5-10-31-20(15)21(30-18)6-8-27-9-7-21/h2-5,10,12,18,27H,6-9,11H2,1H3
InChIKeyHGJMCBYRTMMIGU-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.83
Rot. Bonds3

About 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123294737) has the molecular formula C22H21F4N3OS and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123294737
Molecular FormulaC22H21F4N3OS
Molecular Weight451.49 g/mol
Exact Mass451.13
IUPAC Name5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2c(F)cccc2F)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F
InChIInChI=1S/C22H21F4N3OS/c1-13-14(12-29(28-13)19-16(23)3-2-4-17(19)24)11-18-22(25,26)15-5-10-31-20(15)21(30-18)6-8-27-9-7-21/h2-5,10,12,18,27H,6-9,11H2,1H3
InChIKeyHGJMCBYRTMMIGU-UHFFFAOYSA-N
XLogP4.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123294737) is 5-[[1-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2F)cc1CC1OC2(CCNCC2)c2sccc2C1(F)F.
What is the InChIKey of 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is HGJMCBYRTMMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3OS/c1-13-14(12-29(28-13)19-16(23)3-2-4-17(19)24)11-18-22(25,26)15-5-10-31-20(15)21(30-18)6-8-27-9-7-21/h2-5,10,12,18,27H,6-9,11H2,1H3.
What are the key properties of 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 451.49 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).