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

C113H131F19N12O8 — CID 158731092

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

3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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 (PubChem CID 158731092) has the molecular formula C113H131F19N12O8 and a molecular weight of 2146.33 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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
• PubChem CID: 158731092
• Molecular Formula: C113H131F19N12O8
• Molecular Weight: 2146.33 g/mol
• Exact Mass: 2144.99
• IUPAC Name: 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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
• 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]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)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3C[C@@](C)(F)CO)c(F)c2)C1
• InChI: InChI=1S/C29H35F4N3O2.3C28H32F5N3O2/c1-4-5-8-35-13-20(14-35)38-19-11-23(31)26(24(32)12-19)28-27-22(21-10-18(30)6-7-25(21)34-27)9-17(2)36(28)15-29(3,33)16-37;2*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;1-3-4-7-35-12-19(13-35)38-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)34-26)8-16(2)36(27)14-28(32,33)15-37/h6-7,10-12,17,20,28,34,37H,4-5,8-9,13-16H2,1-3H3;2*4-5,9-11,16-17,27,34,37H,3,6-8,12-15H2,1-2H3;5-6,9-11,16,19,27,34,37H,3-4,7-8,12-15H2,1-2H3/t17-,28-,29-;3*16-,27-/m1101/s1
• InChIKey: ILCMVPNENFMLFU-IAVUOFAJSA-N
• XLogP: 21.46
• TPSA: 206.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.33
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	8
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-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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?

The IUPAC name of 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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 (CID 158731092) is 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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.

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

The canonical SMILES for 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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 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]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)CO)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3C[C@@](C)(F)CO)c(F)c2)C1.

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

The InChIKey is ILCMVPNENFMLFU-IAVUOFAJSA-N. The full InChI is InChI=1S/C29H35F4N3O2.3C28H32F5N3O2/c1-4-5-8-35-13-20(14-35)38-19-11-23(31)26(24(32)12-19)28-27-22(21-10-18(30)6-7-25(21)34-27)9-17(2)36(28)15-29(3,33)16-37;2*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;1-3-4-7-35-12-19(13-35)38-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)34-26)8-16(2)36(27)14-28(32,33)15-37/h6-7,10-12,17,20,28,34,37H,4-5,8-9,13-16H2,1-3H3;2*4-5,9-11,16-17,27,34,37H,3,6-8,12-15H2,1-2H3;5-6,9-11,16,19,27,34,37H,3-4,7-8,12-15H2,1-2H3/t17-,28-,29-;3*16-,27-/m1101/s1.

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

3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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 has a molecular weight of 2146.33 g/mol, XLogP of 21.46, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol;(2R)-3-[(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;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 is sourced from PubChem (CID 158731092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).