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

C27H34ClFN4O9 — CID 69263911

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

2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69263911) has the molecular formula C27H34ClFN4O9 and a molecular weight of 613.04 g/mol. Its IUPAC name is 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 69263911
• Molecular Formula: C27H34ClFN4O9
• Molecular Weight: 613.04 g/mol
• Exact Mass: 612.20
• IUPAC Name: 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CN(C)C(=O)C(CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cc(Cl)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H26ClFN4O2.C6H8O7/c1-25(2)20(28)16(12-27-13-17(22)10-24-27)11-26-7-5-21(6-8-26)19-9-18(23)4-3-15(19)14-29-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,9-10,13,16H,5-8,11-12,14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YERVZWXOPMGHLZ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 182.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.04
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69263911) is 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cc(Cl)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is YERVZWXOPMGHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2.C6H8O7/c1-25(2)20(28)16(12-27-13-17(22)10-24-27)11-26-7-5-21(6-8-26)19-9-18(23)4-3-15(19)14-29-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,9-10,13,16H,5-8,11-12,14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 613.04 g/mol, XLogP of 1.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloropyrazol-1-yl)methyl]-3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-N,N-dimethylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69263911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).