N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H31FN4O8 — CID 171670249

About N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670249) has the molecular formula C26H31FN4O8 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670249
• Molecular Formula: C26H31FN4O8
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.21
• IUPAC Name: N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: COCCCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H23FN4O.C6H8O7/c1-26-12-4-11-24(16-19-5-2-3-10-22-19)14-17-13-23-25(15-17)20-8-6-18(21)7-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-10,13,15H,4,11-12,14,16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: BIMAKGBLBWCDFY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 175.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670249) is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COCCCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is BIMAKGBLBWCDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O.C6H8O7/c1-26-12-4-11-24(16-19-5-2-3-10-22-19)14-17-13-23-25(15-17)20-8-6-18(21)7-9-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-3,5-10,13,15H,4,11-12,14,16H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 546.55 g/mol, XLogP of 2.20, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).