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-fluorophenyl]methyl]cyclopropanamine

C26H28ClF3N4OS — CID 67170969

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-fluorophenyl]methyl]cyclopropanamine

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-fluorophenyl]methyl]cyclopropanamine (PubChem CID 67170969) has the molecular formula C26H28ClF3N4OS and a molecular weight of 537.05 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-fluorophenyl]methyl]cyclopropanamine.

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-fluorophenyl]methyl]cyclopropanamine
• PubChem CID: 67170969
• Molecular Formula: C26H28ClF3N4OS
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.16
• 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-fluorophenyl]methyl]cyclopropanamine
• SMILES: Cc1nn(-c2c(F)cccc2CNC2CC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C26H28ClF3N4OS/c1-16-18(14-34(32-16)23-17(3-2-4-21(23)28)12-31-19-5-6-19)13-33-9-7-25(8-10-33)24-20(11-22(27)36-24)26(29,30)15-35-25/h2-4,11,14,19,31H,5-10,12-13,15H2,1H3
• InChIKey: WNDDLOYHQMFZEY-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-fluorophenyl]methyl]cyclopropanamine?

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-fluorophenyl]methyl]cyclopropanamine (CID 67170969) 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-fluorophenyl]methyl]cyclopropanamine.

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-fluorophenyl]methyl]cyclopropanamine?

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-fluorophenyl]methyl]cyclopropanamine is Cc1nn(-c2c(F)cccc2CNC2CC2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

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-fluorophenyl]methyl]cyclopropanamine?

The InChIKey is WNDDLOYHQMFZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4OS/c1-16-18(14-34(32-16)23-17(3-2-4-21(23)28)12-31-19-5-6-19)13-33-9-7-25(8-10-33)24-20(11-22(27)36-24)26(29,30)15-35-25/h2-4,11,14,19,31H,5-10,12-13,15H2,1H3.

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-fluorophenyl]methyl]cyclopropanamine?

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-fluorophenyl]methyl]cyclopropanamine has a molecular weight of 537.05 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 67170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).