N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide

C25H20F3N7O3 — CID 176565573

About N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide

N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide (PubChem CID 176565573) has the molecular formula C25H20F3N7O3 and a molecular weight of 523.48 g/mol. Its IUPAC name is N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide
• PubChem CID: 176565573
• Molecular Formula: C25H20F3N7O3
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)Nc4ccc(C(F)(F)F)nc4)ccc3C)n[nH]c2=O)ccn1
• InChI: InChI=1S/C25H20F3N7O3/c1-13-3-4-16(32-24(38)33-17-5-6-21(30-12-17)25(26,27)28)10-18(13)20-11-19(23(37)35-34-20)15-7-8-29-22(9-15)31-14(2)36/h3-12H,1-2H3,(H,35,37)(H,29,31,36)(H2,32,33,38)
• InChIKey: WLJVTZJZEJFIFV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide (CID 176565573) is N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)Nc4ccc(C(F)(F)F)nc4)ccc3C)n[nH]c2=O)ccn1.

What is the InChIKey of N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide?

The InChIKey is WLJVTZJZEJFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O3/c1-13-3-4-16(32-24(38)33-17-5-6-21(30-12-17)25(26,27)28)10-18(13)20-11-19(23(37)35-34-20)15-7-8-29-22(9-15)31-14(2)36/h3-12H,1-2H3,(H,35,37)(H,29,31,36)(H2,32,33,38).

What are the key properties of N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide?

N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 523.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 176565573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).