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

C25H23ClF3N5OS — CID 52934949

About 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 52934949) has the molecular formula C25H23ClF3N5OS and a molecular weight of 534.01 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 52934949
• Molecular Formula: C25H23ClF3N5OS
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2c(F)cccc2-n2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C25H23ClF3N5OS/c1-16-17(13-34(31-16)22-19(27)3-2-4-20(22)33-10-7-30-15-33)12-32-8-5-24(6-9-32)23-18(11-21(26)36-23)25(28,29)14-35-24/h2-4,7,10-11,13,15H,5-6,8-9,12,14H2,1H3
• InChIKey: JLCAIALDXIOVBP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 48.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 52934949) is 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2-n2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is JLCAIALDXIOVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5OS/c1-16-17(13-34(31-16)22-19(27)3-2-4-20(22)33-10-7-30-15-33)12-32-8-5-24(6-9-32)23-18(11-21(26)36-23)25(28,29)14-35-24/h2-4,7,10-11,13,15H,5-6,8-9,12,14H2,1H3.

What are the key properties of 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 534.01 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 52934949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).