[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]methanamine

C22H24ClF2N5OS — CID 58268581

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-pyridinyl]methanamine

[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]methanamine (PubChem CID 58268581) has the molecular formula C22H24ClF2N5OS and a molecular weight of 479.98 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-pyridinyl]methanamine.

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-pyridinyl]methanamine
• PubChem CID: 58268581
• Molecular Formula: C22H24ClF2N5OS
• Molecular Weight: 479.98 g/mol
• Exact Mass: 479.14
• 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-pyridinyl]methanamine
• SMILES: Cc1nn(-c2ncccc2CN)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C22H24ClF2N5OS/c1-14-16(12-30(28-14)20-15(10-26)3-2-6-27-20)11-29-7-4-21(5-8-29)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,12H,4-5,7-8,10-11,13,26H2,1H3
• InChIKey: BEQZDRSOCWUUOI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.98
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyridinyl]methanamine?

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-pyridinyl]methanamine (CID 58268581) 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-pyridinyl]methanamine.

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-pyridinyl]methanamine?

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-pyridinyl]methanamine is Cc1nn(-c2ncccc2CN)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-pyridinyl]methanamine?

The InChIKey is BEQZDRSOCWUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5OS/c1-14-16(12-30(28-14)20-15(10-26)3-2-6-27-20)11-29-7-4-21(5-8-29)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,12H,4-5,7-8,10-11,13,26H2,1H3.

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-pyridinyl]methanamine?

[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]methanamine has a molecular weight of 479.98 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridinyl]methanamine is sourced from PubChem (CID 58268581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).