N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H36FN5O7 — CID 171700538

About N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171700538) has the molecular formula C31H36FN5O7 and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171700538
• Molecular Formula: C31H36FN5O7
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.26
• IUPAC Name: N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cc1cc(CN(CCCn2ccnc2)Cc2cccc(F)c2)c(C)n1-c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H28FN5.C6H8O7/c1-20-15-23(21(2)31(20)25-9-3-4-10-28-25)18-30(13-6-12-29-14-11-27-19-29)17-22-7-5-8-24(26)16-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-11,14-16,19H,6,12-13,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GCMWGNMCGPANBG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171700538) is N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cc(CN(CCCn2ccnc2)Cc2cccc(F)c2)c(C)n1-c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is GCMWGNMCGPANBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5.C6H8O7/c1-20-15-23(21(2)31(20)25-9-3-4-10-28-25)18-30(13-6-12-29-14-11-27-19-29)17-22-7-5-8-24(26)16-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-11,14-16,19H,6,12-13,17-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 609.66 g/mol, XLogP of 3.67, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171700538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).