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

C22H24ClF3N4O2S — CID 90078379

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

[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol (PubChem CID 90078379) has the molecular formula C22H24ClF3N4O2S and a molecular weight of 500.97 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-fluoro-2-pyridinyl)-2-methyl-3H-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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol
• PubChem CID: 90078379
• Molecular Formula: C22H24ClF3N4O2S
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.13
• IUPAC Name: [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol
• SMILES: CN1C(CO)C(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)=CN1c1ncccc1F
• InChI: InChI=1S/C22H24ClF3N4O2S/c1-28-17(12-31)14(11-30(28)20-16(24)3-2-6-27-20)10-29-7-4-21(5-8-29)19-15(9-18(23)33-19)22(25,26)13-32-21/h2-3,6,9,11,17,31H,4-5,7-8,10,12-13H2,1H3
• InChIKey: OXDHSMUOYLBJSW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	3.96
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-fluoro-2-pyridinyl)-2-methyl-3H-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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol (CID 90078379) is [4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-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-fluoro-2-pyridinyl)-2-methyl-3H-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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol is CN1C(CO)C(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)=CN1c1ncccc1F.

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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol?

The InChIKey is OXDHSMUOYLBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2S/c1-28-17(12-31)14(11-30(28)20-16(24)3-2-6-27-20)10-29-7-4-21(5-8-29)19-15(9-18(23)33-19)22(25,26)13-32-21/h2-3,6,9,11,17,31H,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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol?

[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol has a molecular weight of 500.97 g/mol, XLogP of 3.96, 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-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol is sourced from PubChem (CID 90078379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).