3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C95H109F9N28O5 — CID 160801916

About 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 160801916) has the molecular formula C95H109F9N28O5 and a molecular weight of 1894.09 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 160801916
• Molecular Formula: C95H109F9N28O5
• Molecular Weight: 1894.09 g/mol
• Exact Mass: 1892.90
• IUPAC Name: 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)NC(C)(C)C)CC2)c1C.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c1C.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
• InChI: InChI=1S/C25H24F3N7O2.C25H25F2N7O.C24H27F4N7O.C21H33N7O/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-17(12-15-35)31-24(36)30-16-6-8-18(9-7-16)37-25(26,27)28;1-32(25(35)29-21-8-7-16(26)15-20(21)27)17-10-13-34(14-11-17)24-19-6-4-3-5-18(19)23(30-31-24)22-9-12-28-33(22)2;1-14-15(2)22(32-31-21(14)20-7-10-29-34(20)4)35-11-8-17(9-12-35)33(3)23(36)30-19-6-5-16(25)13-18(19)24(26,27)28;1-14-15(2)19(25-24-18(14)17-8-11-22-27(17)7)28-12-9-16(10-13-28)26(6)20(29)23-21(3,4)5/h2-10,13,17H,11-12,14-15H2,1H3,(H2,30,31,36);3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,29,35);5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,30,36);8,11,16H,9-10,12-13H2,1-7H3,(H,23,29)
• InChIKey: SDEKPTDEVZEVDO-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 334.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.09
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 160801916) is 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)NC(C)(C)C)CC2)c1C.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c1C.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12.

What is the InChIKey of 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is SDEKPTDEVZEVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2.C25H25F2N7O.C24H27F4N7O.C21H33N7O/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-17(12-15-35)31-24(36)30-16-6-8-18(9-7-16)37-25(26,27)28;1-32(25(35)29-21-8-7-16(26)15-20(21)27)17-10-13-34(14-11-17)24-19-6-4-3-5-18(19)23(30-31-24)22-9-12-28-33(22)2;1-14-15(2)22(32-31-21(14)20-7-10-29-34(20)4)35-11-8-17(9-12-35)33(3)23(36)30-19-6-5-16(25)13-18(19)24(26,27)28;1-14-15(2)19(25-24-18(14)17-8-11-22-27(17)7)28-12-9-16(10-13-28)26(6)20(29)23-21(3,4)5/h2-10,13,17H,11-12,14-15H2,1H3,(H2,30,31,36);3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,29,35);5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,30,36);8,11,16H,9-10,12-13H2,1-7H3,(H,23,29).

What are the key properties of 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 1894.09 g/mol, XLogP of 16.85, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methylurea;3-(2,4-difluorophenyl)-1-methyl-1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methylurea;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 160801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).