3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
C112H136F16N16O4 — CID 158415997
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESCCCCN1CC(Nc2cc(F)c(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)cc2)C1
InChIInChI=1S/C28H33F5N4O.2C28H34F4N4O.C28H35F3N4O/c1-3-4-8-36-12-18(13-36)34-17-10-22(30)24(23(31)11-17)27-26-20(19-6-5-7-21(29)25(19)35-26)9-16(2)37(27)14-28(32,33)15-38;1-3-4-9-35-13-20(14-35)33-19-6-8-22(24(30)12-19)27-26-23(21-7-5-18(29)11-25(21)34-26)10-17(2)36(27)15-28(31,32)16-37;1-3-4-10-35-13-19(14-35)33-18-8-9-21(24(30)12-18)27-26-22(20-6-5-7-23(29)25(20)34-26)11-17(2)36(27)15-28(31,32)16-37;1-3-4-11-34-14-22(15-34)32-21-8-5-19(6-9-21)27-26-24(23-10-7-20(29)13-25(23)33-26)12-18(2)35(27)16-28(30,31)17-36/h5-7,10-11,16,18,27,34-35,38H,3-4,8-9,12-15H2,1-2H3;5-8,11-12,17,20,27,33-34,37H,3-4,9-10,13-16H2,1-2H3;5-9,12,17,19,27,33-34,37H,3-4,10-11,13-16H2,1-2H3;5-10,13,18,22,27,32-33,36H,3-4,11-12,14-17H2,1-2H3
InChIKeyGZXBMUCQULABIR-UHFFFAOYSA-N
MW2074.40 g/mol
LogP21.22
Rot. Bonds36
About 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 158415997) has the molecular formula C112H136F16N16O4 and a molecular weight of 2074.40 g/mol. Its IUPAC name is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
Molecular Properties
| Compound Name | 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol |
|---|---|
| PubChem CID | 158415997 |
| Molecular Formula | C112H136F16N16O4 |
| Molecular Weight | 2074.40 g/mol |
| Exact Mass | 2073.07 |
| IUPAC Name | 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol |
| SMILES | CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)cc2)C1 |
| InChI | InChI=1S/C28H33F5N4O.2C28H34F4N4O.C28H35F3N4O/c1-3-4-8-36-12-18(13-36)34-17-10-22(30)24(23(31)11-17)27-26-20(19-6-5-7-21(29)25(19)35-26)9-16(2)37(27)14-28(32,33)15-38;1-3-4-9-35-13-20(14-35)33-19-6-8-22(24(30)12-19)27-26-23(21-7-5-18(29)11-25(21)34-26)10-17(2)36(27)15-28(31,32)16-37;1-3-4-10-35-13-19(14-35)33-18-8-9-21(24(30)12-18)27-26-22(20-6-5-7-23(29)25(20)34-26)11-17(2)36(27)15-28(31,32)16-37;1-3-4-11-34-14-22(15-34)32-21-8-5-19(6-9-21)27-26-24(23-10-7-20(29)13-25(23)33-26)12-18(2)35(27)16-28(30,31)17-36/h5-7,10-11,16,18,27,34-35,38H,3-4,8-9,12-15H2,1-2H3;5-8,11-12,17,20,27,33-34,37H,3-4,9-10,13-16H2,1-2H3;5-9,12,17,19,27,33-34,37H,3-4,10-11,13-16H2,1-2H3;5-10,13,18,22,27,32-33,36H,3-4,11-12,14-17H2,1-2H3 |
| InChIKey | GZXBMUCQULABIR-UHFFFAOYSA-N |
| XLogP | 21.22 |
| TPSA | 218.12 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2074.40 |
| LogP ≤ 5 | 21.22 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 158415997) is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5c(F)cccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)cc2)C1.
What is the InChIKey of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is GZXBMUCQULABIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N4O.2C28H34F4N4O.C28H35F3N4O/c1-3-4-8-36-12-18(13-36)34-17-10-22(30)24(23(31)11-17)27-26-20(19-6-5-7-21(29)25(19)35-26)9-16(2)37(27)14-28(32,33)15-38;1-3-4-9-35-13-20(14-35)33-19-6-8-22(24(30)12-19)27-26-23(21-7-5-18(29)11-25(21)34-26)10-17(2)36(27)15-28(31,32)16-37;1-3-4-10-35-13-19(14-35)33-18-8-9-21(24(30)12-18)27-26-22(20-6-5-7-23(29)25(20)34-26)11-17(2)36(27)15-28(31,32)16-37;1-3-4-11-34-14-22(15-34)32-21-8-5-19(6-9-21)27-26-24(23-10-7-20(29)13-25(23)33-26)12-18(2)35(27)16-28(30,31)17-36/h5-7,10-11,16,18,27,34-35,38H,3-4,8-9,12-15H2,1-2H3;5-8,11-12,17,20,27,33-34,37H,3-4,9-10,13-16H2,1-2H3;5-9,12,17,19,27,33-34,37H,3-4,10-11,13-16H2,1-2H3;5-10,13,18,22,27,32-33,36H,3-4,11-12,14-17H2,1-2H3.
What are the key properties of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 2074.40 g/mol, XLogP of 21.22, 36 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-8-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 158415997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158415997 — identifiers, structure, computed properties (public domain)
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