3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol

C115H141F17N16O4 — CID 160959520

About 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol

3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol (PubChem CID 160959520) has the molecular formula C115H141F17N16O4 and a molecular weight of 2134.47 g/mol. Its IUPAC name is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol
• PubChem CID: 160959520
• Molecular Formula: C115H141F17N16O4
• Molecular Weight: 2134.47 g/mol
• Exact Mass: 2133.11
• IUPAC Name: 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol
• SMILES: CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(CO)C(F)(F)F)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(CO)CF)c(F)c2)C1
• InChI: InChI=1S/C29H35F5N4O.C29H36F4N4O.C29H37F3N4O.C28H33F5N4O/c1-3-4-9-37-14-20(15-37)35-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)36-27)10-17(2)38(28)13-18(16-39)29(32,33)34;1-4-5-8-36-13-20(14-36)34-19-11-23(31)26(24(32)12-19)28-27-22(21-7-6-18(30)10-25(21)35-27)9-17(2)37(28)15-29(3,33)16-38;1-3-4-9-35-15-21(16-35)33-20-11-24(31)27(25(32)12-20)29-28-23(22-7-5-6-8-26(22)34-28)10-18(2)36(29)14-19(13-30)17-37;1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-6-5-17(29)9-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38/h5-8,11-12,17-18,20,28,35-36,39H,3-4,9-10,13-16H2,1-2H3;6-7,10-12,17,20,28,34-35,38H,4-5,8-9,13-16H2,1-3H3;5-8,11-12,18-19,21,29,33-34,37H,3-4,9-10,13-17H2,1-2H3;5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3
• InChIKey: SWVGQLDSCSPSCH-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 218.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.47
LogP ≤ 5	22.09
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]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol?

The IUPAC name of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol (CID 160959520) is 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol.

What is the SMILES notation for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol?

The canonical SMILES for 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol is CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(CO)C(F)(F)F)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(CO)CF)c(F)c2)C1.

What is the InChIKey of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol?

The InChIKey is SWVGQLDSCSPSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5N4O.C29H36F4N4O.C29H37F3N4O.C28H33F5N4O/c1-3-4-9-37-14-20(15-37)35-19-11-23(30)26(24(31)12-19)28-27-22(21-7-5-6-8-25(21)36-27)10-17(2)38(28)13-18(16-39)29(32,33)34;1-4-5-8-36-13-20(14-36)34-19-11-23(31)26(24(32)12-19)28-27-22(21-7-6-18(30)10-25(21)35-27)9-17(2)37(28)15-29(3,33)16-38;1-3-4-9-35-15-21(16-35)33-20-11-24(31)27(25(32)12-20)29-28-23(22-7-5-6-8-26(22)34-28)10-18(2)36(29)14-19(13-30)17-37;1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-6-5-17(29)9-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38/h5-8,11-12,17-18,20,28,35-36,39H,3-4,9-10,13-16H2,1-2H3;6-7,10-12,17,20,28,34-35,38H,4-5,8-9,13-16H2,1-3H3;5-8,11-12,18-19,21,29,33-34,37H,3-4,9-10,13-17H2,1-2H3;5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3.

What are the key properties of 3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol?

3-[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 2134.47 g/mol, XLogP of 22.09, 37 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]-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]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;2-[[1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 160959520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).