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

C22H23ClF2N4O2S — CID 58268557

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

[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol (PubChem CID 58268557) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol
• PubChem CID: 58268557
• Molecular Formula: C22H23ClF2N4O2S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.12
• IUPAC Name: [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol
• SMILES: Cc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(CO)n1
• InChI: InChI=1S/C22H23ClF2N4O2S/c1-14-3-2-6-26-20(14)29-11-15(17(12-30)27-29)10-28-7-4-21(5-8-28)19-16(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
• InChIKey: OXMFGBCNHJLRBL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol (CID 58268557) is [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol.

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

The canonical SMILES for [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol is Cc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(CO)n1.

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

The InChIKey is OXMFGBCNHJLRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c1-14-3-2-6-26-20(14)29-11-15(17(12-30)27-29)10-28-7-4-21(5-8-28)19-16(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3.

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

[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol has a molecular weight of 480.97 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-methyl-2-pyridinyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 58268557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).