4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol

C58H49F3N12O7 — CID 162612145

IUPAC4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(COc4cc(OC)cc(N5CC(O)=C(c6nc7ccccc7n6C)/C5=N\[H])c4)cc3[nH]2)=C(O)CN1c1ccccc1OC(C)Cc1ccc2nc(C3=C(O)CN(c4ccccc4OC(F)(F)F)/C3=N\[H])[nH]c2c1
InChIInChI=1S/C58H49F3N12O7/c1-30(20-31-16-18-36-39(21-31)67-55(65-36)50-45(75)28-73(53(50)63)43-13-7-9-15-48(43)80-58(59,60)61)79-47-14-8-6-12-42(47)72-27-44(74)49(52(72)62)56-66-37-19-17-32(22-40(37)68-56)29-78-35-24-33(23-34(25-35)77-3)71-26-46(76)51(54(71)64)57-69-38-10-4-5-11-41(38)70(57)2/h4-19,21-25,30,62-64,74-76H,20,26-29H2,1-3H3,(H,65,67)(H,66,68)/b62-52-,63-53-,64-54+
InChIKeyABAWPSCVNFUZLK-HUAGNCMUSA-N
MW1083.10 g/mol
LogP11.12
Rot. Bonds15

About 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol

4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 162612145) has the molecular formula C58H49F3N12O7 and a molecular weight of 1083.10 g/mol. Its IUPAC name is 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol
PubChem CID162612145
Molecular FormulaC58H49F3N12O7
Molecular Weight1083.10 g/mol
Exact Mass1082.38
IUPAC Name4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(COc4cc(OC)cc(N5CC(O)=C(c6nc7ccccc7n6C)/C5=N\[H])c4)cc3[nH]2)=C(O)CN1c1ccccc1OC(C)Cc1ccc2nc(C3=C(O)CN(c4ccccc4OC(F)(F)F)/C3=N\[H])[nH]c2c1
InChIInChI=1S/C58H49F3N12O7/c1-30(20-31-16-18-36-39(21-31)67-55(65-36)50-45(75)28-73(53(50)63)43-13-7-9-15-48(43)80-58(59,60)61)79-47-14-8-6-12-42(47)72-27-44(74)49(52(72)62)56-66-37-19-17-32(22-40(37)68-56)29-78-35-24-33(23-34(25-35)77-3)71-26-46(76)51(54(71)64)57-69-38-10-4-5-11-41(38)70(57)2/h4-19,21-25,30,62-64,74-76H,20,26-29H2,1-3H3,(H,65,67)(H,66,68)/b62-52-,63-53-,64-54+
InChIKeyABAWPSCVNFUZLK-HUAGNCMUSA-N
XLogP11.12
TPSA254.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.10
LogP ≤ 511.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol (CID 162612145) is 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(COc4cc(OC)cc(N5CC(O)=C(c6nc7ccccc7n6C)/C5=N\[H])c4)cc3[nH]2)=C(O)CN1c1ccccc1OC(C)Cc1ccc2nc(C3=C(O)CN(c4ccccc4OC(F)(F)F)/C3=N\[H])[nH]c2c1.
What is the InChIKey of 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is ABAWPSCVNFUZLK-HUAGNCMUSA-N. The full InChI is InChI=1S/C58H49F3N12O7/c1-30(20-31-16-18-36-39(21-31)67-55(65-36)50-45(75)28-73(53(50)63)43-13-7-9-15-48(43)80-58(59,60)61)79-47-14-8-6-12-42(47)72-27-44(74)49(52(72)62)56-66-37-19-17-32(22-40(37)68-56)29-78-35-24-33(23-34(25-35)77-3)71-26-46(76)51(54(71)64)57-69-38-10-4-5-11-41(38)70(57)2/h4-19,21-25,30,62-64,74-76H,20,26-29H2,1-3H3,(H,65,67)(H,66,68)/b62-52-,63-53-,64-54+.
What are the key properties of 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol?
4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 1083.10 g/mol, XLogP of 11.12, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-[3-hydroxy-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-1H-benzimidazol-2-yl]-1-[2-[1-[2-[3-hydroxy-5-imino-1-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 162612145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).