N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide

C26H25F3N4O4 — CID 54305880

About N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide

N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 54305880) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 54305880
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide
• SMILES: CCC1CC(=O)N(Cc2ccc(NC(=O)c3ccc[nH]3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C26H25F3N4O4/c1-3-17-14-23(34)33(15-16-6-9-19(10-7-16)31-25(35)20-5-4-12-30-20)32-24(17)18-8-11-21(22(13-18)36-2)37-26(27,28)29/h4-13,17,30H,3,14-15H2,1-2H3,(H,31,35)
• InChIKey: SHLIZWWWLDOLKT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide (CID 54305880) is N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide is CCC1CC(=O)N(Cc2ccc(NC(=O)c3ccc[nH]3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.

What is the InChIKey of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is SHLIZWWWLDOLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-3-17-14-23(34)33(15-16-6-9-19(10-7-16)31-25(35)20-5-4-12-30-20)32-24(17)18-8-11-21(22(13-18)36-2)37-26(27,28)29/h4-13,17,30H,3,14-15H2,1-2H3,(H,31,35).

What are the key properties of N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide?

N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 54305880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).