7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide

C55H54F4N10O3 — CID 155427461

About 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide

7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide (PubChem CID 155427461) has the molecular formula C55H54F4N10O3 and a molecular weight of 979.10 g/mol. Its IUPAC name is 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide
• PubChem CID: 155427461
• Molecular Formula: C55H54F4N10O3
• Molecular Weight: 979.10 g/mol
• Exact Mass: 978.43
• IUPAC Name: 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide
• SMILES: C#Cc1cc2c(cc1N1CCC(C3CC(c4cc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c(C(=O)NC)cn(C)c45)CCO3)c3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
• InChI: InChI=1S/C55H54F4N10O3/c1-8-30-17-48-49(67(7)55(71)66(48)6)24-46(30)69-14-11-36(40-21-38(34-26-62-65(5)28-34)43(53(58)59)23-47(40)69)50-18-31(12-15-72-50)39-19-35(20-41-44(54(70)60-2)29-63(3)51(39)41)68-13-9-10-32-16-37(33-25-61-64(4)27-33)42(52(56)57)22-45(32)68/h1,16-17,19-29,31,36,50,52-53H,9-15,18H2,2-7H3,(H,60,70)
• InChIKey: WCLNJESVXHFJPG-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 112.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.10
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide?

The IUPAC name of 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide (CID 155427461) is 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide.

What is the SMILES notation for 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide?

The canonical SMILES for 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide is C#Cc1cc2c(cc1N1CCC(C3CC(c4cc(N5CCCc6cc(-c7cnn(C)c7)c(C(F)F)cc65)cc5c(C(=O)NC)cn(C)c45)CCO3)c3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C.

What is the InChIKey of 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide?

The InChIKey is WCLNJESVXHFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54F4N10O3/c1-8-30-17-48-49(67(7)55(71)66(48)6)24-46(30)69-14-11-36(40-21-38(34-26-62-65(5)28-34)43(53(58)59)23-47(40)69)50-18-31(12-15-72-50)39-19-35(20-41-44(54(70)60-2)29-63(3)51(39)41)68-13-9-10-32-16-37(33-25-61-64(4)27-33)42(52(56)57)22-45(32)68/h1,16-17,19-29,31,36,50,52-53H,9-15,18H2,2-7H3,(H,60,70).

What are the key properties of 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide?

7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide has a molecular weight of 979.10 g/mol, XLogP of 10.06, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[7-(difluoromethyl)-1-(6-ethynyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]oxan-4-yl]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,1-dimethylindole-3-carboxamide is sourced from PubChem (CID 155427461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).