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

C22H23ClF2N4OS — CID 52933278

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

2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 52933278) has the molecular formula C22H23ClF2N4OS and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

• Compound Name: 2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• PubChem CID: 52933278
• Molecular Formula: C22H23ClF2N4OS
• Molecular Weight: 464.97 g/mol
• Exact Mass: 464.12
• IUPAC Name: 2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
• SMILES: Cc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
• InChI: InChI=1S/C22H23ClF2N4OS/c1-14-4-3-7-26-20(14)29-12-16(15(2)27-29)11-28-8-5-21(6-9-28)19-17(10-18(23)31-19)22(24,25)13-30-21/h3-4,7,10,12H,5-6,8-9,11,13H2,1-2H3
• InChIKey: YWIWNYGHJMGZJD-UHFFFAOYSA-N
• XLogP: 5.21
• 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	464.97
LogP ≤ 5	5.21
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'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

The IUPAC name of 2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 52933278) is 2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-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'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?

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

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

The InChIKey is YWIWNYGHJMGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4OS/c1-14-4-3-7-26-20(14)29-12-16(15(2)27-29)11-28-8-5-21(6-9-28)19-17(10-18(23)31-19)22(24,25)13-30-21/h3-4,7,10,12H,5-6,8-9,11,13H2,1-2H3.

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

2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 464.97 g/mol, XLogP of 5.21, 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'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 52933278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).