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

C22H20ClF4N3OS — CID 123293668

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

(5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123293668) has the molecular formula C22H20ClF4N3OS and a molecular weight of 485.93 g/mol. Its IUPAC name is (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 123293668
• Molecular Formula: C22H20ClF4N3OS
• Molecular Weight: 485.93 g/mol
• Exact Mass: 485.10
• IUPAC Name: (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1nn(-c2c(F)cccc2F)cc1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
• InChI: InChI=1S/C22H20ClF4N3OS/c1-12-13(11-30(29-12)19-15(24)3-2-4-16(19)25)9-17-22(26,27)14-10-18(23)32-20(14)21(31-17)5-7-28-8-6-21/h2-4,10-11,17,28H,5-9H2,1H3/t17-/m1/s1
• InChIKey: FSQBUKAQKVBBMQ-QGZVFWFLSA-N
• XLogP: 5.49
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123293668) is (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

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

The canonical SMILES for (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2c(F)cccc2F)cc1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F.

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

The InChIKey is FSQBUKAQKVBBMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20ClF4N3OS/c1-12-13(11-30(29-12)19-15(24)3-2-4-16(19)25)9-17-22(26,27)14-10-18(23)32-20(14)21(31-17)5-7-28-8-6-21/h2-4,10-11,17,28H,5-9H2,1H3/t17-/m1/s1.

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

(5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 485.93 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-chloro-5-[[1-(2,6-difluorophenyl)-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123293668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).