1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione

C28H20F2N4O3 — CID 90711510

About 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione

1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione (PubChem CID 90711510) has the molecular formula C28H20F2N4O3 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione.

Molecular Properties

• Compound Name: 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
• PubChem CID: 90711510
• Molecular Formula: C28H20F2N4O3
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
• SMILES: O=C(c1ccccc1)C(C(=O)c1cc(F)cc(F)c1)c1nc2ccc(NC(O)c3cccnc3)cc2[nH]1
• InChI: InChI=1S/C28H20F2N4O3/c29-19-11-18(12-20(30)13-19)26(36)24(25(35)16-5-2-1-3-6-16)27-33-22-9-8-21(14-23(22)34-27)32-28(37)17-7-4-10-31-15-17/h1-15,24,28,32,37H,(H,33,34)
• InChIKey: WWEFIQCNVRDWSY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?

The IUPAC name of 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione (CID 90711510) is 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione.

What is the SMILES notation for 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?

The canonical SMILES for 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1cc(F)cc(F)c1)c1nc2ccc(NC(O)c3cccnc3)cc2[nH]1.

What is the InChIKey of 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?

The InChIKey is WWEFIQCNVRDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O3/c29-19-11-18(12-20(30)13-19)26(36)24(25(35)16-5-2-1-3-6-16)27-33-22-9-8-21(14-23(22)34-27)32-28(37)17-7-4-10-31-15-17/h1-15,24,28,32,37H,(H,33,34).

What are the key properties of 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?

1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione has a molecular weight of 498.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 90711510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).