4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine

C80H95F6N13O4 — CID 157416643

About 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine

4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 157416643) has the molecular formula C80H95F6N13O4 and a molecular weight of 1416.71 g/mol. Its IUPAC name is 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

• Compound Name: 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine
• PubChem CID: 157416643
• Molecular Formula: C80H95F6N13O4
• Molecular Weight: 1416.71 g/mol
• Exact Mass: 1415.75
• IUPAC Name: 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine
• SMILES: CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NC(C)CCCN(CC)CC)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(C(F)(F)F)cc4)c3c2C)cc1
• InChI: InChI=1S/C29H31F3N4O2.C26H39N5O.C25H25F3N4O/c1-5-38-24-11-9-23(10-12-24)36-19(3)25-18(2)33-34-27(26(25)20(36)4)35-15-13-28(37,14-16-35)21-7-6-8-22(17-21)29(30,31)32;1-8-30(9-2)17-11-12-18(4)27-26-25-21(7)31(20(6)24(25)19(5)28-29-26)22-13-15-23(16-14-22)32-10-3;1-5-33-21-12-10-20(11-13-21)32-16(3)22-15(2)30-31-24(23(22)17(32)4)29-14-18-6-8-19(9-7-18)25(26,27)28/h6-12,17,37H,5,13-16H2,1-4H3;13-16,18H,8-12,17H2,1-7H3,(H,27,29);6-13H,5,14H2,1-4H3,(H,29,31)
• InChIKey: BOXQJAYOLVKIAS-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 170.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.71
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The IUPAC name of 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine (CID 157416643) is 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine.

What is the SMILES notation for 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The canonical SMILES for 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NC(C)CCCN(CC)CC)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(C(F)(F)F)cc4)c3c2C)cc1.

What is the InChIKey of 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The InChIKey is BOXQJAYOLVKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2.C26H39N5O.C25H25F3N4O/c1-5-38-24-11-9-23(10-12-24)36-19(3)25-18(2)33-34-27(26(25)20(36)4)35-15-13-28(37,14-16-35)21-7-6-8-22(17-21)29(30,31)32;1-8-30(9-2)17-11-12-18(4)27-26-25-21(7)31(20(6)24(25)19(5)28-29-26)22-13-15-23(16-14-22)32-10-3;1-5-33-21-12-10-20(11-13-21)32-16(3)22-15(2)30-31-24(23(22)17(32)4)29-14-18-6-8-19(9-7-18)25(26,27)28/h6-12,17,37H,5,13-16H2,1-4H3;13-16,18H,8-12,17H2,1-7H3,(H,27,29);6-13H,5,14H2,1-4H3,(H,29,31).

What are the key properties of 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?

4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 1416.71 g/mol, XLogP of 18.29, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 157416643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).