2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
C114H151F5N16O12 — CID 161239065
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C(F)F)C1CCOCC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1.CCN(c1c(C)c(C(=O)CCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1.CCc1c(C(=O)CCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCOCC1
InChIInChI=1S/C31H45N5O3.C29H37F3N4O2.C27H33F2N3O3.C27H36N4O4/c1-8-36(24-11-9-23(10-12-24)34(5)15-16-39-7)30-22(4)26(18-28-27(30)19-32-35(28)6)29(37)14-13-25-20(2)17-21(3)33-31(25)38;1-6-36(21-9-11-35(12-10-21)17-29(30,31)32)28-20(4)23(15-25-24(28)16-33-34(25)5)26(37)8-7-22-19(3)13-18(2)14-27(22)38;1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34;1-6-19-21(24(32)9-8-20-25(34-5)14-17(3)29-27(20)33)15-23-22(16-28-30(23)4)26(19)31(7-2)18-10-12-35-13-11-18/h17-19,23-24H,8-16H2,1-7H3,(H,33,38);13,15-16,21H,6-12,14,17H2,1-5H3;12,14-15,19,27H,5-11,13H2,1-4H3;14-16,18H,6-13H2,1-5H3,(H,29,33)
InChIKeyUZTJIVHVWRWQBS-UHFFFAOYSA-N
MW2032.55 g/mol
LogP20.56
Rot. Bonds36
About 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 161239065) has the molecular formula C114H151F5N16O12 and a molecular weight of 2032.55 g/mol. Its IUPAC name is 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
Molecular Properties
| Compound Name | 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one |
|---|---|
| PubChem CID | 161239065 |
| Molecular Formula | C114H151F5N16O12 |
| Molecular Weight | 2032.55 g/mol |
| Exact Mass | 2031.16 |
| IUPAC Name | 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one |
| SMILES | CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C(F)F)C1CCOCC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1.CCN(c1c(C)c(C(=O)CCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1.CCc1c(C(=O)CCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCOCC1 |
| InChI | InChI=1S/C31H45N5O3.C29H37F3N4O2.C27H33F2N3O3.C27H36N4O4/c1-8-36(24-11-9-23(10-12-24)34(5)15-16-39-7)30-22(4)26(18-28-27(30)19-32-35(28)6)29(37)14-13-25-20(2)17-21(3)33-31(25)38;1-6-36(21-9-11-35(12-10-21)17-29(30,31)32)28-20(4)23(15-25-24(28)16-33-34(25)5)26(37)8-7-22-19(3)13-18(2)14-27(22)38;1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34;1-6-19-21(24(32)9-8-20-25(34-5)14-17(3)29-27(20)33)15-23-22(16-28-30(23)4)26(19)31(7-2)18-10-12-35-13-11-18/h17-19,23-24H,8-16H2,1-7H3,(H,33,38);13,15-16,21H,6-12,14,17H2,1-5H3;12,14-15,19,27H,5-11,13H2,1-4H3;14-16,18H,6-13H2,1-5H3,(H,29,33) |
| InChIKey | UZTJIVHVWRWQBS-UHFFFAOYSA-N |
| XLogP | 20.56 |
| TPSA | 295.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.55 |
| LogP ≤ 5 | 20.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 161239065) is 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C(F)F)C1CCOCC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(CC(F)(F)F)CC1.CCN(c1c(C)c(C(=O)CCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(N(C)CCOC)CC1.CCc1c(C(=O)CCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCOCC1.
What is the InChIKey of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is UZTJIVHVWRWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3.C29H37F3N4O2.C27H33F2N3O3.C27H36N4O4/c1-8-36(24-11-9-23(10-12-24)34(5)15-16-39-7)30-22(4)26(18-28-27(30)19-32-35(28)6)29(37)14-13-25-20(2)17-21(3)33-31(25)38;1-6-36(21-9-11-35(12-10-21)17-29(30,31)32)28-20(4)23(15-25-24(28)16-33-34(25)5)26(37)8-7-22-19(3)13-18(2)14-27(22)38;1-5-31(19-8-10-35-11-9-19)26-18(4)21(14-23-22(26)15-30-32(23)27(28)29)24(33)7-6-20-17(3)12-16(2)13-25(20)34;1-6-19-21(24(32)9-8-20-25(34-5)14-17(3)29-27(20)33)15-23-22(16-28-30(23)4)26(19)31(7-2)18-10-12-35-13-11-18/h17-19,23-24H,8-16H2,1-7H3,(H,33,38);13,15-16,21H,6-12,14,17H2,1-5H3;12,14-15,19,27H,5-11,13H2,1-4H3;14-16,18H,6-13H2,1-5H3,(H,29,33).
What are the key properties of 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 2032.55 g/mol, XLogP of 20.56, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(difluoromethyl)-4-[ethyl(oxan-4-yl)amino]-5-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;3-[3-[5-ethyl-4-[ethyl(oxan-4-yl)amino]-1-methylindazol-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;3-[3-[4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 161239065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161239065 — identifiers, structure, computed properties (public domain)
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