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-pyridinyl]-N-methylmethanamine

C23H26ClF2N5OS — CID 58268554

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-pyridinyl]-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-pyridinyl]-N-methylmethanamine (PubChem CID 58268554) has the molecular formula C23H26ClF2N5OS and a molecular weight of 494.01 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-pyridinyl]-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-pyridinyl]-N-methylmethanamine
• PubChem CID: 58268554
• Molecular Formula: C23H26ClF2N5OS
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.15
• 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-pyridinyl]-N-methylmethanamine
• SMILES: CNCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
• InChI: InChI=1S/C23H26ClF2N5OS/c1-15-17(13-31(29-15)21-16(11-27-2)4-3-7-28-21)12-30-8-5-22(6-9-30)20-18(10-19(24)33-20)23(25,26)14-32-22/h3-4,7,10,13,27H,5-6,8-9,11-12,14H2,1-2H3
• InChIKey: RGMXESVFZCOUOR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyridinyl]-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-pyridinyl]-N-methylmethanamine (CID 58268554) 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-pyridinyl]-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-pyridinyl]-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-pyridinyl]-N-methylmethanamine is CNCc1cccnc1-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-pyridinyl]-N-methylmethanamine?

The InChIKey is RGMXESVFZCOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5OS/c1-15-17(13-31(29-15)21-16(11-27-2)4-3-7-28-21)12-30-8-5-22(6-9-30)20-18(10-19(24)33-20)23(25,26)14-32-22/h3-4,7,10,13,27H,5-6,8-9,11-12,14H2,1-2H3.

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-pyridinyl]-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-pyridinyl]-N-methylmethanamine has a molecular weight of 494.01 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 58268554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).