3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea

C113H124F15N39O5 — CID 158392490

About 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea

3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea (PubChem CID 158392490) has the molecular formula C113H124F15N39O5 and a molecular weight of 2393.47 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea
• PubChem CID: 158392490
• Molecular Formula: C113H124F15N39O5
• Molecular Weight: 2393.47 g/mol
• Exact Mass: 2392.04
• IUPAC Name: 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea
• SMILES: CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1.CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)Nc3cnncc3C(F)(F)F)CC2)c1C.Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)NC3(C(F)(F)F)CC3)CC2)c1C.Cn1nccc1-c1nnc(N2CCC(NC(=O)NC3(C(F)(F)F)CC3)CC2)c2ccccc12
• InChI: InChI=1S/C25H24F4N8O.C24H24F2N8O.C22H26F3N9O.C22H24F3N7O.C20H26F3N7O/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;1-32(24(35)29-20-4-3-15(25)13-19(20)26)16-7-11-34(12-8-16)23-18-14-27-9-5-17(18)22(30-31-23)21-6-10-28-33(21)2;1-13-14(2)20(31-30-19(13)18-5-8-28-33(18)4)34-9-6-15(7-10-34)32(3)21(35)29-17-12-27-26-11-16(17)22(23,24)25;1-31-17(6-11-26-31)18-15-4-2-3-5-16(15)19(30-29-18)32-12-7-14(8-13-32)27-20(33)28-21(9-10-21)22(23,24)25;1-12-13(2)17(28-27-16(12)15-4-9-24-29(15)3)30-10-5-14(6-11-30)25-18(31)26-19(7-8-19)20(21,22)23/h3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,32,38);3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,29,35);5,8,11-12,15H,6-7,9-10H2,1-4H3,(H,26,29,35);2-6,11,14H,7-10,12-13H2,1H3,(H2,27,28,33);4,9,14H,5-8,10-11H2,1-3H3,(H2,25,26,31)
• InChIKey: GXDDMONPTUVLGM-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 465.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2393.47
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea?

The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea (CID 158392490) is 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea.

What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea?

The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea is CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1.CN(C(=O)Nc1ccc(F)cc1F)C1CCN(c2nnc(-c3ccnn3C)c3ccncc23)CC1.Cc1c(-c2ccnn2C)nnc(N2CCC(N(C)C(=O)Nc3cnncc3C(F)(F)F)CC2)c1C.Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)NC3(C(F)(F)F)CC3)CC2)c1C.Cn1nccc1-c1nnc(N2CCC(NC(=O)NC3(C(F)(F)F)CC3)CC2)c2ccccc12.

What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea?

The InChIKey is GXDDMONPTUVLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O.C24H24F2N8O.C22H26F3N9O.C22H24F3N7O.C20H26F3N7O/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;1-32(24(35)29-20-4-3-15(25)13-19(20)26)16-7-11-34(12-8-16)23-18-14-27-9-5-17(18)22(30-31-23)21-6-10-28-33(21)2;1-13-14(2)20(31-30-19(13)18-5-8-28-33(18)4)34-9-6-15(7-10-34)32(3)21(35)29-17-12-27-26-11-16(17)22(23,24)25;1-31-17(6-11-26-31)18-15-4-2-3-5-16(15)19(30-29-18)32-12-7-14(8-13-32)27-20(33)28-21(9-10-21)22(23,24)25;1-12-13(2)17(28-27-16(12)15-4-9-24-29(15)3)30-10-5-14(6-11-30)25-18(31)26-19(7-8-19)20(21,22)23/h3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,32,38);3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,29,35);5,8,11-12,15H,6-7,9-10H2,1-4H3,(H,26,29,35);2-6,11,14H,7-10,12-13H2,1H3,(H2,27,28,33);4,9,14H,5-8,10-11H2,1-3H3,(H2,25,26,31).

What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea?

3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea has a molecular weight of 2393.47 g/mol, XLogP of 18.24, 20 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-1-methyl-3-[5-(trifluoromethyl)pyridazin-4-yl]urea;1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]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;1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[1-(trifluoromethyl)cyclopropyl]urea is sourced from PubChem (CID 158392490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).