N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C97H112F6N18O7 — CID 159655361

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 159655361) has the molecular formula C97H112F6N18O7 and a molecular weight of 1756.07 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
• PubChem CID: 159655361
• Molecular Formula: C97H112F6N18O7
• Molecular Weight: 1756.07 g/mol
• Exact Mass: 1754.89
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
• SMILES: CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(C(=O)c5ccco5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOCC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCC4CCCN4C)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c2C)cc1
• InChI: InChI=1S/C26H24F6N4O.C26H29N5O3.C24H33N5O.C21H26N4O2/c1-5-37-21-8-6-20(7-9-21)36-15(3)22-14(2)34-35-24(23(22)16(36)4)33-13-17-10-18(25(27,28)29)12-19(11-17)26(30,31)32;1-5-33-21-10-8-20(9-11-21)31-18(3)23-17(2)27-28-25(24(23)19(31)4)29-12-14-30(15-13-29)26(32)22-7-6-16-34-22;1-6-30-21-11-9-20(10-12-21)29-17(3)22-16(2)26-27-24(23(22)18(29)4)25-14-13-19-8-7-15-28(19)5;1-5-27-18-8-6-17(7-9-18)25-15(3)19-14(2)22-23-21(20(19)16(25)4)24-10-12-26-13-11-24/h6-12H,5,13H2,1-4H3,(H,33,35);6-11,16H,5,12-15H2,1-4H3;9-12,19H,6-8,13-15H2,1-5H3,(H,25,27);6-9H,5,10-13H2,1-4H3
• InChIKey: MSCIMPPEHRGUIP-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 236.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.07
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 159655361) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(C(=O)c5ccco5)CC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOCC4)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCCC4CCCN4C)c3c2C)cc1.CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3c2C)cc1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The InChIKey is MSCIMPPEHRGUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N4O.C26H29N5O3.C24H33N5O.C21H26N4O2/c1-5-37-21-8-6-20(7-9-21)36-15(3)22-14(2)34-35-24(23(22)16(36)4)33-13-17-10-18(25(27,28)29)12-19(11-17)26(30,31)32;1-5-33-21-10-8-20(9-11-21)31-18(3)23-17(2)27-28-25(24(23)19(31)4)29-12-14-30(15-13-29)26(32)22-7-6-16-34-22;1-6-30-21-11-9-20(10-12-21)29-17(3)22-16(2)26-27-24(23(22)18(29)4)25-14-13-19-8-7-15-28(19)5;1-5-27-18-8-6-17(7-9-18)25-15(3)19-14(2)22-23-21(20(19)16(25)4)24-10-12-26-13-11-24/h6-12H,5,13H2,1-4H3,(H,33,35);6-11,16H,5,12-15H2,1-4H3;9-12,19H,6-8,13-15H2,1-5H3,(H,25,27);6-9H,5,10-13H2,1-4H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 1756.07 g/mol, XLogP of 19.92, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxyphenyl)-1,5,7-trimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine;4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]morpholine;[4-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 159655361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).