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

C26H25ClF3N5OS — CID 52914970

About 2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 52914970) has the molecular formula C26H25ClF3N5OS and a molecular weight of 548.03 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 52914970
• Molecular Formula: C26H25ClF3N5OS
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.14
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2c(F)cccc2-n2ccnc2C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C26H25ClF3N5OS/c1-16-18(14-35(32-16)23-20(28)4-3-5-21(23)34-11-8-31-17(34)2)13-33-9-6-25(7-10-33)24-19(12-22(27)37-24)26(29,30)15-36-25/h3-5,8,11-12,14H,6-7,9-10,13,15H2,1-2H3
• InChIKey: RBBAMCYZDBRGRI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 48.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	6.14
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-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 52914970) is 2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2-n2ccnc2C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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

The InChIKey is RBBAMCYZDBRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5OS/c1-16-18(14-35(32-16)23-20(28)4-3-5-21(23)34-11-8-31-17(34)2)13-33-9-6-25(7-10-33)24-19(12-22(27)37-24)26(29,30)15-36-25/h3-5,8,11-12,14H,6-7,9-10,13,15H2,1-2H3.

What are the key properties of 2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 548.03 g/mol, XLogP of 6.14, 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-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 52914970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).