N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C55H58Cl2F2N10O4 — CID 167386753

About N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 167386753) has the molecular formula C55H58Cl2F2N10O4 and a molecular weight of 1032.04 g/mol. Its IUPAC name is N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 167386753
• Molecular Formula: C55H58Cl2F2N10O4
• Molecular Weight: 1032.04 g/mol
• Exact Mass: 1030.40
• IUPAC Name: N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)NCCCNCc2ccc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C55H58Cl2F2N10O4/c1-54(2,3)30-47-55(32-60,39-19-16-35(56)28-41(39)58)48(38-10-7-11-40(57)49(38)59)50(65-47)53(72)64-42-20-15-34(27-46(42)73-4)52(71)63-22-8-21-62-31-33-13-17-36(18-14-33)68-23-25-69(26-24-68)44-29-43(66-67-51(44)61)37-9-5-6-12-45(37)70/h5-7,9-20,27-29,47-48,50,62,65,70H,8,21-26,30-31H2,1-4H3,(H2,61,67)(H,63,71)(H,64,72)
• InChIKey: QVOOVOKZBNVXAC-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 193.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.04
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 167386753) is N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)NCCCNCc2ccc(N3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

What is the InChIKey of N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is QVOOVOKZBNVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58Cl2F2N10O4/c1-54(2,3)30-47-55(32-60,39-19-16-35(56)28-41(39)58)48(38-10-7-11-40(57)49(38)59)50(65-47)53(72)64-42-20-15-34(27-46(42)73-4)52(71)63-22-8-21-62-31-33-13-17-36(18-14-33)68-23-25-69(26-24-68)44-29-43(66-67-51(44)61)37-9-5-6-12-45(37)70/h5-7,9-20,27-29,47-48,50,62,65,70H,8,21-26,30-31H2,1-4H3,(H2,61,67)(H,63,71)(H,64,72).

What are the key properties of N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 1032.04 g/mol, XLogP of 9.22, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methylamino]propylcarbamoyl]-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167386753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).