3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C113H142F12N16O4 — CID 160558844

About 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 160558844) has the molecular formula C113H142F12N16O4 and a molecular weight of 2016.46 g/mol. Its IUPAC name is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 160558844
• Molecular Formula: C113H142F12N16O4
• Molecular Weight: 2016.46 g/mol
• Exact Mass: 2015.12
• IUPAC Name: 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]c5ccccc5c4CC(C)N3CC(C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)cc2)C1
• InChI: InChI=1S/C29H37F3N4O.C28H34F4N4O.C28H35F3N4O.C28H36F2N4O/c1-4-5-10-35-14-20(15-35)33-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)34-27)11-18(2)36(28)16-29(3,32)17-37;1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37;1-3-4-11-34-14-20(15-34)32-19-9-10-22(24(29)13-19)27-26-23(21-7-5-6-8-25(21)33-26)12-18(2)35(27)16-28(30,31)17-36;1-3-4-13-33-15-22(16-33)31-21-11-9-20(10-12-21)27-26-24(23-7-5-6-8-25(23)32-26)14-19(2)34(27)17-28(29,30)18-35/h6-9,12-13,18,20,28,33-34,37H,4-5,10-11,14-17H2,1-3H3;5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3;5-10,13,18,20,27,32-33,36H,3-4,11-12,14-17H2,1-2H3;5-12,19,22,27,31-32,35H,3-4,13-18H2,1-2H3
• InChIKey: QZAUQSJZCGEXQF-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 218.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2016.46
LogP ≤ 5	20.90
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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 160558844) is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]c5ccccc5c4CC(C)N3CC(C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2ccc(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)CO)cc2)C1.

What is the InChIKey of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is QZAUQSJZCGEXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O.C28H34F4N4O.C28H35F3N4O.C28H36F2N4O/c1-4-5-10-35-14-20(15-35)33-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)34-27)11-18(2)36(28)16-29(3,32)17-37;1-3-4-9-35-13-19(14-35)33-18-11-22(29)25(23(30)12-18)27-26-21(20-7-5-6-8-24(20)34-26)10-17(2)36(27)15-28(31,32)16-37;1-3-4-11-34-14-20(15-34)32-19-9-10-22(24(29)13-19)27-26-23(21-7-5-6-8-25(21)33-26)12-18(2)35(27)16-28(30,31)17-36;1-3-4-13-33-15-22(16-33)31-21-11-9-20(10-12-21)27-26-24(23-7-5-6-8-25(23)32-26)14-19(2)34(27)17-28(29,30)18-35/h6-9,12-13,18,20,28,33-34,37H,4-5,10-11,14-17H2,1-3H3;5-8,11-12,17,19,27,33-34,37H,3-4,9-10,13-16H2,1-2H3;5-10,13,18,20,27,32-33,36H,3-4,11-12,14-17H2,1-2H3;5-12,19,22,27,31-32,35H,3-4,13-18H2,1-2H3.

What are the key properties of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 2016.46 g/mol, XLogP of 20.90, 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]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[4-[(1-butylazetidin-3-yl)amino]-2-fluorophenyl]-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]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 160558844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).