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

C25H26ClF3N4OS — CID 67168294

About 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-N-cyclopropyl-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]-N-cyclopropyl-3-fluoroaniline (PubChem CID 67168294) has the molecular formula C25H26ClF3N4OS and a molecular weight of 523.02 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]-N-cyclopropyl-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]-N-cyclopropyl-3-fluoroaniline
• PubChem CID: 67168294
• Molecular Formula: C25H26ClF3N4OS
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.15
• 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]-N-cyclopropyl-3-fluoroaniline
• SMILES: Cc1nn(-c2c(F)cccc2NC2CC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C25H26ClF3N4OS/c1-15-16(13-33(31-15)22-19(27)3-2-4-20(22)30-17-5-6-17)12-32-9-7-24(8-10-32)23-18(11-21(26)35-23)25(28,29)14-34-24/h2-4,11,13,17,30H,5-10,12,14H2,1H3
• InChIKey: JCCMXRSYJYJISH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-N-cyclopropyl-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]-N-cyclopropyl-3-fluoroaniline (CID 67168294) is 2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-N-cyclopropyl-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]-N-cyclopropyl-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]-N-cyclopropyl-3-fluoroaniline is Cc1nn(-c2c(F)cccc2NC2CC2)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]-N-cyclopropyl-3-fluoroaniline?

The InChIKey is JCCMXRSYJYJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4OS/c1-15-16(13-33(31-15)22-19(27)3-2-4-20(22)30-17-5-6-17)12-32-9-7-24(8-10-32)23-18(11-21(26)35-23)25(28,29)14-34-24/h2-4,11,13,17,30H,5-10,12,14H2,1H3.

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]-N-cyclopropyl-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]-N-cyclopropyl-3-fluoroaniline has a molecular weight of 523.02 g/mol, XLogP of 6.22, 5 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]-N-cyclopropyl-3-fluoroaniline is sourced from PubChem (CID 67168294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).