(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C114H137F11N12O7S — CID 157061289

About (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 157061289) has the molecular formula C114H137F11N12O7S and a molecular weight of 2028.47 g/mol. Its IUPAC name is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-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]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 157061289
• Molecular Formula: C114H137F11N12O7S
• Molecular Weight: 2028.47 g/mol
• Exact Mass: 2027.03
• IUPAC Name: (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC(F)C1CN([C@@H](C)COc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3CC(F)C3)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(C)(=O)=O)c(F)c2)C1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2)N1CC(C)(C)F
• InChI: InChI=1S/C30H37F4N3O.C30H34F3N3O2.C28H35F2N3O.C26H31F2N3O3S/c1-17-10-23-22-8-6-7-9-26(22)35-28(23)29(37(17)16-30(4,5)34)27-24(32)11-21(12-25(27)33)38-15-18(2)36-13-20(14-36)19(3)31;1-3-18-15-35(16-18)8-9-38-21-13-24(32)27(25(33)14-21)29-28-23(22-6-4-5-7-26(22)34-28)10-17(2)36(29)30(37)19-11-20(31)12-19;1-19-15-24-23-7-4-5-8-25(23)31-26(24)27(33(19)18-28(2,3)30)20-9-11-21(12-10-20)34-22-16-32(17-22)14-6-13-29;1-4-5-10-30-14-18(15-30)34-17-12-21(27)24(22(28)13-17)26-25-20(11-16(2)31(26)35(3,32)33)19-8-6-7-9-23(19)29-25/h6-9,11-12,17-20,29,35H,10,13-16H2,1-5H3;4-7,13-14,17-20,29,34H,3,8-12,15-16H2,1-2H3;4-5,7-12,19,22,27,31H,6,13-18H2,1-3H3;6-9,12-13,16,18,26,29H,4-5,10-11,14-15H2,1-3H3/t17-,18+,19?,29-;17-,19?,20?,29-;19-,27-;16-,26-/m1111/s1
• InChIKey: ABJBFDZKUVHTRP-MKHBOIKTSA-N
• XLogP: 22.64
• TPSA: 177.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.47
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-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]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 157061289) is (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-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]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-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]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(F)C1CN([C@@H](C)COc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CCC1CN(CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C(=O)C3CC(F)C3)c(F)c2)C1.CCCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3S(C)(=O)=O)c(F)c2)C1.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2)N1CC(C)(C)F.

What is the InChIKey of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ABJBFDZKUVHTRP-MKHBOIKTSA-N. The full InChI is InChI=1S/C30H37F4N3O.C30H34F3N3O2.C28H35F2N3O.C26H31F2N3O3S/c1-17-10-23-22-8-6-7-9-26(22)35-28(23)29(37(17)16-30(4,5)34)27-24(32)11-21(12-25(27)33)38-15-18(2)36-13-20(14-36)19(3)31;1-3-18-15-35(16-18)8-9-38-21-13-24(32)27(25(33)14-21)29-28-23(22-6-4-5-7-26(22)34-28)10-17(2)36(29)30(37)19-11-20(31)12-19;1-19-15-24-23-7-4-5-8-25(23)31-26(24)27(33(19)18-28(2,3)30)20-9-11-21(12-10-20)34-22-16-32(17-22)14-6-13-29;1-4-5-10-30-14-18(15-30)34-17-12-21(27)24(22(28)13-17)26-25-20(11-16(2)31(26)35(3,32)33)19-8-6-7-9-23(19)29-25/h6-9,11-12,17-20,29,35H,10,13-16H2,1-5H3;4-7,13-14,17-20,29,34H,3,8-12,15-16H2,1-2H3;4-5,7-12,19,22,27,31H,6,13-18H2,1-3H3;6-9,12-13,16,18,26,29H,4-5,10-11,14-15H2,1-3H3/t17-,18+,19?,29-;17-,19?,20?,29-;19-,27-;16-,26-/m1111/s1.

What are the key properties of (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 2028.47 g/mol, XLogP of 22.64, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(1-butylazetidin-3-yl)oxy-2,6-difluorophenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;(1R,3R)-1-[2,6-difluoro-4-[(2S)-2-[3-(1-fluoroethyl)azetidin-1-yl]propoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-fluorocyclobutyl)methanone;(1R,3R)-2-(2-fluoro-2-methylpropyl)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 157061289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).