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

C21H20ClF3N4OS — CID 58268569

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

2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268569) has the molecular formula C21H20ClF3N4OS and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 58268569
• Molecular Formula: C21H20ClF3N4OS
• Molecular Weight: 468.93 g/mol
• Exact Mass: 468.10
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C21H20ClF3N4OS/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3
• InChIKey: AOVBNGOCCRPLFB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 58268569) is 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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

The InChIKey is AOVBNGOCCRPLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4OS/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3.

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

2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 468.93 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).