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

C22H22ClF3N4OS — CID 67169250

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

2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline (PubChem CID 67169250) 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]-1'-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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline
• PubChem CID: 67169250
• 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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline
• SMILES: Cc1nn(-c2c(N)cccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C22H22ClF3N4OS/c1-13-14(11-30(28-13)19-16(24)3-2-4-17(19)27)10-29-7-5-21(6-8-29)20-15(9-18(23)32-20)22(25,26)12-31-21/h2-4,9,11H,5-8,10,12,27H2,1H3
• InChIKey: ZAOOBQSQJCZQRU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 56.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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]-1'-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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline (CID 67169250) is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-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]-1'-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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline is Cc1nn(-c2c(N)cccc2F)cc1CN1CCC2(CC1)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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline?

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

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

2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline has a molecular weight of 482.96 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 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]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluoroaniline is sourced from PubChem (CID 67169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).