(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C112H128F16N12O8 — CID 157192447

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 157192447) has the molecular formula C112H128F16N12O8 and a molecular weight of 2074.30 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• PubChem CID: 157192447
• Molecular Formula: C112H128F16N12O8
• Molecular Weight: 2074.30 g/mol
• Exact Mass: 2072.97
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• SMILES: CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4CC(C)N3CC(C)C(=O)O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)C(=O)O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/2C29H35F2N3O3.2C27H29F6N3O/c2*1-4-5-10-33-15-20(16-33)37-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)32-27)11-18(3)34(28)14-17(2)29(35)36;2*1-3-4-7-35-12-18(13-35)37-17-10-21(29)24(22(30)11-17)26-25-20(8-15(2)36(26)14-27(31,32)33)19-9-16(28)5-6-23(19)34-25/h2*6-9,12-13,17-18,20,28,32H,4-5,10-11,14-16H2,1-3H3,(H,35,36);2*5-6,9-11,15,18,26,34H,3-4,7-8,12-14H2,1-2H3/t17?,18?,28-;17?,18-,28-;2*15-,26-/m1110/s1
• InChIKey: APVYPMYRUUBYOS-QTDGSBBFSA-N
• XLogP: 23.42
• TPSA: 200.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.30
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The IUPAC name of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 157192447) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4CC(C)N3CC(C)C(=O)O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)C(=O)O)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)F)c(F)c2)C1.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The InChIKey is APVYPMYRUUBYOS-QTDGSBBFSA-N. The full InChI is InChI=1S/2C29H35F2N3O3.2C27H29F6N3O/c2*1-4-5-10-33-15-20(16-33)37-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)32-27)11-18(3)34(28)14-17(2)29(35)36;2*1-3-4-7-35-12-18(13-35)37-17-10-21(29)24(22(30)11-17)26-25-20(8-15(2)36(26)14-27(31,32)33)19-9-16(28)5-6-23(19)34-25/h2*6-9,12-13,17-18,20,28,32H,4-5,10-11,14-16H2,1-3H3,(H,35,36);2*5-6,9-11,15,18,26,34H,3-4,7-8,12-14H2,1-2H3/t17?,18?,28-;17?,18-,28-;2*15-,26-/m1110/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 2074.30 g/mol, XLogP of 23.42, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1S,3S)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-[(1R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157192447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).