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

C23H24ClF2N3O2S — CID 134953984

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

[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol (PubChem CID 134953984) has the molecular formula C23H24ClF2N3O2S and a molecular weight of 479.98 g/mol. Its IUPAC name is [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol
• PubChem CID: 134953984
• Molecular Formula: C23H24ClF2N3O2S
• Molecular Weight: 479.98 g/mol
• Exact Mass: 479.12
• IUPAC Name: [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol
• SMILES: Cc1nn(-c2ccccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C23H24ClF2N3O2S/c1-15-17(12-29(27-15)19-5-3-2-4-16(19)13-30)11-28-8-6-22(7-9-28)21-18(10-20(24)32-21)23(25,26)14-31-22/h2-5,10,12,30H,6-9,11,13-14H2,1H3
• InChIKey: GAJPAOPEXBEXHL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.98
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol (CID 134953984) is [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol.

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

The canonical SMILES for [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol is Cc1nn(-c2ccccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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

The InChIKey is GAJPAOPEXBEXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O2S/c1-15-17(12-29(27-15)19-5-3-2-4-16(19)13-30)11-28-8-6-22(7-9-28)21-18(10-20(24)32-21)23(25,26)14-31-22/h2-5,10,12,30H,6-9,11,13-14H2,1H3.

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

[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol has a molecular weight of 479.98 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]phenyl]methanol is sourced from PubChem (CID 134953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).