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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[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
SMILESCCOc1ccc(-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
InChIInChI=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
InChIKeyMSCIMPPEHRGUIP-UHFFFAOYSA-N
MW1756.07 g/mol
LogP19.92
Rot. Bonds22
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).
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Sources
- PubChem CID 159655361 — identifiers, structure, computed properties (public domain)
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