5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol

C38H33F3N8O4 — CID 123976920

About 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol

5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol (PubChem CID 123976920) has the molecular formula C38H33F3N8O4 and a molecular weight of 722.73 g/mol. Its IUPAC name is 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol
• PubChem CID: 123976920
• Molecular Formula: C38H33F3N8O4
• Molecular Weight: 722.73 g/mol
• Exact Mass: 722.26
• IUPAC Name: 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc3ccc(CC(C)Oc4ccccc4-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3[nH]2)C(O)CN1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C38H33F3N8O4/c1-20(52-30-12-6-4-10-26(30)48-18-28(50)32(34(48)42)36-44-22-8-2-3-9-23(22)45-36)16-21-14-15-24-25(17-21)47-37(46-24)33-29(51)19-49(35(33)43)27-11-5-7-13-31(27)53-38(39,40)41/h2-15,17-18,20,29,33,43,50-51H,16,19,42H2,1H3,(H,44,45)(H,46,47)/b43-35-
• InChIKey: DTKMJWHIHSPSIU-RVWHHWNLSA-N
• XLogP: 7.04
• TPSA: 174.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.73
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol?

The IUPAC name of 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol (CID 123976920) is 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol.

What is the SMILES notation for 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol?

The canonical SMILES for 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(CC(C)Oc4ccccc4-n4cc(O)c(-c5nc6ccccc6[nH]5)c4N)cc3[nH]2)C(O)CN1c1ccccc1OC(F)(F)F.

What is the InChIKey of 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol?

The InChIKey is DTKMJWHIHSPSIU-RVWHHWNLSA-N. The full InChI is InChI=1S/C38H33F3N8O4/c1-20(52-30-12-6-4-10-26(30)48-18-28(50)32(34(48)42)36-44-22-8-2-3-9-23(22)45-36)16-21-14-15-24-25(17-21)47-37(46-24)33-29(51)19-49(35(33)43)27-11-5-7-13-31(27)53-38(39,40)41/h2-15,17-18,20,29,33,43,50-51H,16,19,42H2,1H3,(H,44,45)(H,46,47)/b43-35-.

What are the key properties of 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol?

5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol has a molecular weight of 722.73 g/mol, XLogP of 7.04, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-(1H-benzimidazol-2-yl)-1-[2-[1-[2-[4-hydroxy-2-imino-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]pyrrol-3-ol is sourced from PubChem (CID 123976920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).