N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

C36H39ClF3N7O4 — CID 134568271

About N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 134568271) has the molecular formula C36H39ClF3N7O4 and a molecular weight of 726.20 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134568271
• Molecular Formula: C36H39ClF3N7O4
• Molecular Weight: 726.20 g/mol
• Exact Mass: 725.27
• IUPAC Name: N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
• SMILES: COC1CNC(c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C(=O)C(C)(C)C)CC6)nc5)cc4OC(F)(F)F)cc3)[nH]2)C1
• InChI: InChI=1S/C36H39ClF3N7O4/c1-35(2,3)34(49)47-13-11-46(12-14-47)31-10-9-23(18-42-31)33(48)45-27-17-30(51-36(38,39)40)25(16-26(27)37)21-5-7-22(8-6-21)29-20-43-32(44-29)28-15-24(50-4)19-41-28/h5-10,16-18,20,24,28,41H,11-15,19H2,1-4H3,(H,43,44)(H,45,48)
• InChIKey: HCBPFQPETPRXQM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.20
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (CID 134568271) is N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is COC1CNC(c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C(=O)C(C)(C)C)CC6)nc5)cc4OC(F)(F)F)cc3)[nH]2)C1.

What is the InChIKey of N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is HCBPFQPETPRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF3N7O4/c1-35(2,3)34(49)47-13-11-46(12-14-47)31-10-9-23(18-42-31)33(48)45-27-17-30(51-36(38,39)40)25(16-26(27)37)21-5-7-22(8-6-21)29-20-43-32(44-29)28-15-24(50-4)19-41-28/h5-10,16-18,20,24,28,41H,11-15,19H2,1-4H3,(H,43,44)(H,45,48).

What are the key properties of N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?

N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 726.20 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134568271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).