3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C26H28FN5O3 — CID 146370760

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370760) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
• PubChem CID: 146370760
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
• SMILES: COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1
• InChI: InChI=1S/C26H28FN5O3/c1-16-23(4-5-24(27)32-16)19-8-17(15-31-26-28-6-7-29-26)9-20(12-19)25(33)30-14-18-10-21(34-2)13-22(11-18)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,30,33)(H2,28,29,31)
• InChIKey: FBFIUNWMMTUQQO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370760) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1.

What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The InChIKey is FBFIUNWMMTUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16-23(4-5-24(27)32-16)19-8-17(15-31-26-28-6-7-29-26)9-20(12-19)25(33)30-14-18-10-21(34-2)13-22(11-18)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,30,33)(H2,28,29,31).

What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 477.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).