3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea

C25H24F4N8O — CID 86343857

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea

3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (PubChem CID 86343857) has the molecular formula C25H24F4N8O and a molecular weight of 528.51 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
• PubChem CID: 86343857
• Molecular Formula: C25H24F4N8O
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.20
• IUPAC Name: 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea
• SMILES: CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1
• InChI: InChI=1S/C25H24F4N8O/c1-35(24(38)32-20-4-3-15(26)13-19(20)25(27,28)29)16-7-11-37(12-8-16)23-18-14-30-9-5-17(18)22(33-34-23)21-6-10-31-36(21)2/h3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,32,38)
• InChIKey: OHPMTLNKKYCMFB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?

The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea (CID 86343857) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea.

What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?

The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1.

What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?

The InChIKey is OHPMTLNKKYCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O/c1-35(24(38)32-20-4-3-15(26)13-19(20)25(27,28)29)16-7-11-37(12-8-16)23-18-14-30-9-5-17(18)22(33-34-23)21-6-10-31-36(21)2/h3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,32,38).

What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea?

3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea has a molecular weight of 528.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).