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]methyl]pyrrolidin-2-one

C26H28ClF2N5O2S — CID 58268565

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]methyl]pyrrolidin-2-one

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]methyl]pyrrolidin-2-one (PubChem CID 58268565) has the molecular formula C26H28ClF2N5O2S and a molecular weight of 548.06 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]methyl]pyrrolidin-2-one.

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]methyl]pyrrolidin-2-one
• PubChem CID: 58268565
• Molecular Formula: C26H28ClF2N5O2S
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.16
• 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]methyl]pyrrolidin-2-one
• SMILES: Cc1nn(-c2ncccc2CN2CCCC2=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C26H28ClF2N5O2S/c1-17-19(15-34(31-17)24-18(4-2-8-30-24)14-33-9-3-5-22(33)35)13-32-10-6-25(7-11-32)23-20(12-21(27)37-23)26(28,29)16-36-25/h2,4,8,12,15H,3,5-7,9-11,13-14,16H2,1H3
• InChIKey: CFOXHLURCUNTKL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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]methyl]pyrrolidin-2-one?

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]methyl]pyrrolidin-2-one (CID 58268565) 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]methyl]pyrrolidin-2-one.

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]methyl]pyrrolidin-2-one?

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]methyl]pyrrolidin-2-one is Cc1nn(-c2ncccc2CN2CCCC2=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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]methyl]pyrrolidin-2-one?

The InChIKey is CFOXHLURCUNTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O2S/c1-17-19(15-34(31-17)24-18(4-2-8-30-24)14-33-9-3-5-22(33)35)13-32-10-6-25(7-11-32)23-20(12-21(27)37-23)26(28,29)16-36-25/h2,4,8,12,15H,3,5-7,9-11,13-14,16H2,1H3.

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]methyl]pyrrolidin-2-one?

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]methyl]pyrrolidin-2-one has a molecular weight of 548.06 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 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]methyl]pyrrolidin-2-one is sourced from PubChem (CID 58268565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).