2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H35FN4O9 — CID 69263934

About 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69263934) has the molecular formula C27H35FN4O9 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 69263934
• Molecular Formula: C27H35FN4O9
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)C(=O)C(CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H27FN4O2.C6H8O7/c1-24(2)20(27)17(14-26-9-3-8-23-26)13-25-10-6-21(7-11-25)19-12-18(22)5-4-16(19)15-28-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: LNTRBNQZFXBWSY-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 182.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69263934) is 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is LNTRBNQZFXBWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.C6H8O7/c1-24(2)20(27)17(14-26-9-3-8-23-26)13-25-10-6-21(7-11-25)19-12-18(22)5-4-16(19)15-28-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 578.59 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69263934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).