(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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C111H125F21N12O6 — CID 159346724

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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 159346724) has the molecular formula C111H125F21N12O6 and a molecular weight of 2122.26 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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 159346724
• Molecular Formula: C111H125F21N12O6
• Molecular Weight: 2122.26 g/mol
• Exact Mass: 2120.95
• 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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CCC(F)(F)F)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)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/2C28H32F5N3O2.C28H32F5N3O.C27H29F6N3O/c2*1-3-17-12-35(13-17)6-7-38-19-10-22(30)25(23(31)11-19)27-26-21(20-9-18(29)4-5-24(20)34-26)8-16(2)36(27)14-28(32,33)15-37;1-3-18-15-35(16-18)10-11-37-19-13-22(29)25(23(30)14-19)27-26-21(20-6-4-5-7-24(20)34-26)12-17(2)36(27)9-8-28(31,32)33;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*4-5,9-11,16-17,27,34,37H,3,6-8,12-15H2,1-2H3;4-7,13-14,17-18,27,34H,3,8-12,15-16H2,1-2H3;5-6,9-11,15,18,26,34H,3-4,7-8,12-14H2,1-2H3/t2*16-,27-;17-,27-;15-,26-/m1011/s1
• InChIKey: LGUXTRDMFIEFFH-SMUGIKGUSA-N
• XLogP: 23.34
• TPSA: 166.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.26
LogP ≤ 5	23.34
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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 159346724) 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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CCC(F)(F)F)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is LGUXTRDMFIEFFH-SMUGIKGUSA-N. The full InChI is InChI=1S/2C28H32F5N3O2.C28H32F5N3O.C27H29F6N3O/c2*1-3-17-12-35(13-17)6-7-38-19-10-22(30)25(23(31)11-19)27-26-21(20-9-18(29)4-5-24(20)34-26)8-16(2)36(27)14-28(32,33)15-37;1-3-18-15-35(16-18)10-11-37-19-13-22(29)25(23(30)14-19)27-26-21(20-6-4-5-7-24(20)34-26)12-17(2)36(27)9-8-28(31,32)33;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*4-5,9-11,16-17,27,34,37H,3,6-8,12-15H2,1-2H3;4-7,13-14,17-18,27,34H,3,8-12,15-16H2,1-2H3;5-6,9-11,15,18,26,34H,3-4,7-8,12-14H2,1-2H3/t2*16-,27-;17-,27-;15-,26-/m1011/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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2122.26 g/mol, XLogP of 23.34, 33 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;3-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;3-[(1S,3S)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 159346724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).