4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C32H32FN7O3 — CID 68811799

About 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 68811799) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 68811799
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: Cc1ccc(NCc2nc3ccc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)cc3[nH]2)cc1-c1ccnc(F)c1
• InChI: InChI=1S/C32H32FN7O3/c1-21-2-3-23(17-26(21)22-6-8-35-30(33)16-22)37-20-31-38-27-5-4-24(18-28(27)39-31)43-25-7-9-34-29(19-25)32(41)36-10-11-40-12-14-42-15-13-40/h2-9,16-19,37H,10-15,20H2,1H3,(H,36,41)(H,38,39)
• InChIKey: SRKJLYGCYUUCEM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 68811799) is 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cc1ccc(NCc2nc3ccc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)cc3[nH]2)cc1-c1ccnc(F)c1.

What is the InChIKey of 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is SRKJLYGCYUUCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-21-2-3-23(17-26(21)22-6-8-35-30(33)16-22)37-20-31-38-27-5-4-24(18-28(27)39-31)43-25-7-9-34-29(19-25)32(41)36-10-11-40-12-14-42-15-13-40/h2-9,16-19,37H,10-15,20H2,1H3,(H,36,41)(H,38,39).

What are the key properties of 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3-(2-fluoro-4-pyridinyl)-4-methylanilino]methyl]-3H-benzimidazol-5-yl]oxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 68811799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).