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

C24H26ClF3N4OS — CID 67168385

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

1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine (PubChem CID 67168385) has the molecular formula C24H26ClF3N4OS and a molecular weight of 511.01 g/mol. Its IUPAC name is 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine
• PubChem CID: 67168385
• Molecular Formula: C24H26ClF3N4OS
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine
• SMILES: CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
• InChI: InChI=1S/C24H26ClF3N4OS/c1-15-17(13-32(30-15)21-16(11-29-2)4-3-5-19(21)26)12-31-8-6-23(7-9-31)22-18(10-20(25)34-22)24(27,28)14-33-23/h3-5,10,13,29H,6-9,11-12,14H2,1-2H3
• InChIKey: PETZZCNIISAXSO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine (CID 67168385) is 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine.

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

The canonical SMILES for 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine is CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.

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

The InChIKey is PETZZCNIISAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4OS/c1-15-17(13-32(30-15)21-16(11-29-2)4-3-5-19(21)26)12-31-8-6-23(7-9-31)22-18(10-20(25)34-22)24(27,28)14-33-23/h3-5,10,13,29H,6-9,11-12,14H2,1-2H3.

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

1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 511.01 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 67168385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).