N-[[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]ethanamine

C24H28ClF2N5OS — CID 123577635

About N-[[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]ethanamine

N-[[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]ethanamine (PubChem CID 123577635) has the molecular formula C24H28ClF2N5OS and a molecular weight of 508.04 g/mol. Its IUPAC name is N-[[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]ethanamine.

Molecular Properties

• Compound Name: N-[[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]ethanamine
• PubChem CID: 123577635
• Molecular Formula: C24H28ClF2N5OS
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[[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]ethanamine
• SMILES: CCNCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
• InChI: InChI=1S/C24H28ClF2N5OS/c1-3-28-12-17-5-4-8-29-22(17)32-14-18(16(2)30-32)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23/h4-5,8,11,14,28H,3,6-7,9-10,12-13,15H2,1-2H3
• InChIKey: GVLGKKNEBMULHK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[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]ethanamine?

The IUPAC name of N-[[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]ethanamine (CID 123577635) is N-[[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]ethanamine.

What is the SMILES notation for N-[[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]ethanamine?

The canonical SMILES for N-[[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]ethanamine is CCNCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.

What is the InChIKey of N-[[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]ethanamine?

The InChIKey is GVLGKKNEBMULHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5OS/c1-3-28-12-17-5-4-8-29-22(17)32-14-18(16(2)30-32)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23/h4-5,8,11,14,28H,3,6-7,9-10,12-13,15H2,1-2H3.

What are the key properties of N-[[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]ethanamine?

N-[[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]ethanamine has a molecular weight of 508.04 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[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]ethanamine is sourced from PubChem (CID 123577635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).