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

C26H26ClF5N4OS — CID 88861848

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

2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 88861848) has the molecular formula C26H26ClF5N4OS and a molecular weight of 573.03 g/mol. Its IUPAC name is 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 88861848
• Molecular Formula: C26H26ClF5N4OS
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2c(F)cccc2CN2CC(F)(F)C2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C26H26ClF5N4OS/c1-16-18(12-36(33-16)22-17(3-2-4-20(22)28)10-35-13-25(29,30)14-35)11-34-7-5-24(6-8-34)23-19(9-21(27)38-23)26(31,32)15-37-24/h2-4,9,12H,5-8,10-11,13-15H2,1H3
• InChIKey: FSXBLXIMZAECJS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 88861848) is 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

What is the SMILES notation for 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The canonical SMILES for 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2CN2CC(F)(F)C2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The InChIKey is FSXBLXIMZAECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF5N4OS/c1-16-18(12-36(33-16)22-17(3-2-4-20(22)28)10-35-13-25(29,30)14-35)11-34-7-5-24(6-8-34)23-19(9-21(27)38-23)26(31,32)15-37-24/h2-4,9,12H,5-8,10-11,13-15H2,1H3.

What are the key properties of 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 573.03 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 88861848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).