4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C32H32FN7O3 — CID 22040699

About 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 22040699) 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]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 22040699
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1
• InChI: InChI=1S/C32H32FN7O3/c1-21-3-4-23(18-26(21)22-7-9-35-30(33)17-22)37-32-38-27-19-24(5-6-29(27)39(32)2)43-25-8-10-34-28(20-25)31(41)36-11-12-40-13-15-42-16-14-40/h3-10,17-20H,11-16H2,1-2H3,(H,36,41)(H,37,38)
• InChIKey: LMBNHUCPRWXSFI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 22040699) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-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]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.

What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is LMBNHUCPRWXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-21-3-4-23(18-26(21)22-7-9-35-30(33)17-22)37-32-38-27-19-24(5-6-29(27)39(32)2)43-25-8-10-34-28(20-25)31(41)36-11-12-40-13-15-42-16-14-40/h3-10,17-20H,11-16H2,1-2H3,(H,36,41)(H,37,38).

What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).