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

C33H35ClF3N7O2 — CID 134568179

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

N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 134568179) has the molecular formula C33H35ClF3N7O2 and a molecular weight of 654.14 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• PubChem CID: 134568179
• Molecular Formula: C33H35ClF3N7O2
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CC(c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C)CC6)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C)C1
• InChI: InChI=1S/C33H35ClF3N7O2/c1-20-14-28(43(3)19-20)31-39-18-27(40-31)22-6-4-21(5-7-22)24-15-25(34)26(16-29(24)46-33(35,36)37)41-32(45)23-8-9-30(38-17-23)44-12-10-42(2)11-13-44/h4-9,15-18,20,28H,10-14,19H2,1-3H3,(H,39,40)(H,41,45)
• InChIKey: WPNATGCFJDUHPQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 134568179) is N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is CC1CC(c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C)CC6)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C)C1.

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

The InChIKey is WPNATGCFJDUHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O2/c1-20-14-28(43(3)19-20)31-39-18-27(40-31)22-6-4-21(5-7-22)24-15-25(34)26(16-29(24)46-33(35,36)37)41-32(45)23-8-9-30(38-17-23)44-12-10-42(2)11-13-44/h4-9,15-18,20,28H,10-14,19H2,1-3H3,(H,39,40)(H,41,45).

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

N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 654.14 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134568179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).