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

C22H22ClF3N4OS — CID 150098719

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

2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline (PubChem CID 150098719) has the molecular formula C22H22ClF3N4OS and a molecular weight of 482.96 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline.

Molecular Properties

• Compound Name: 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline
• PubChem CID: 150098719
• Molecular Formula: C22H22ClF3N4OS
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline
• SMILES: Cc1nn(-c2c(N)cccc2F)cc1CC1CC2(CCN1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C22H22ClF3N4OS/c1-12-13(10-30(29-12)19-16(24)3-2-4-17(19)27)7-14-9-21(5-6-28-14)20-15(8-18(23)32-20)22(25,26)11-31-21/h2-4,8,10,14,28H,5-7,9,11,27H2,1H3
• InChIKey: DUUGPSDOJDGCSG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline (CID 150098719) is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline.

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

The canonical SMILES for 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline is Cc1nn(-c2c(N)cccc2F)cc1CC1CC2(CCN1)OCC(F)(F)c1cc(Cl)sc12.

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

The InChIKey is DUUGPSDOJDGCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4OS/c1-12-13(10-30(29-12)19-16(24)3-2-4-17(19)27)7-14-9-21(5-6-28-14)20-15(8-18(23)32-20)22(25,26)11-31-21/h2-4,8,10,14,28H,5-7,9,11,27H2,1H3.

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

2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline has a molecular weight of 482.96 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline is sourced from PubChem (CID 150098719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).