(2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C113H136F18N16O2 — CID 157258921

About (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

(2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 157258921) has the molecular formula C113H136F18N16O2 and a molecular weight of 2092.40 g/mol. Its IUPAC name is (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 157258921
• Molecular Formula: C113H136F18N16O2
• Molecular Weight: 2092.40 g/mol
• Exact Mass: 2091.07
• IUPAC Name: (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CC(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cc(F)ccc3c2C[C@@H]1C.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3C[C@@](C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3C[C@](C)(F)CO)c(F)c2)C1
• InChI: InChI=1S/2C29H36F4N4O.C28H32F6N4.C27H32F4N4/c2*1-4-5-8-36-13-20(14-36)34-19-11-23(31)26(24(32)12-19)28-27-22(21-10-18(30)6-7-25(21)35-27)9-17(2)37(28)15-29(3,33)16-38;1-3-28(33,34)15-38-16(2)9-21-20-6-5-17(30)10-24(20)36-26(21)27(38)25-22(31)11-18(12-23(25)32)35-19-13-37(14-19)8-4-7-29;1-16(29)13-35-17(2)10-21-20-6-3-4-7-24(20)33-26(21)27(35)25-22(30)11-18(12-23(25)31)32-19-14-34(15-19)9-5-8-28/h2*6-7,10-12,17,20,28,34-35,38H,4-5,8-9,13-16H2,1-3H3;5-6,10-12,16,19,27,35-36H,3-4,7-9,13-15H2,1-2H3;3-4,6-7,11-12,16-17,19,27,32-33H,5,8-10,13-15H2,1-2H3/t2*17-,28-,29-;16-,27-;16?,17-,27-/m1001/s1
• InChIKey: AXFNUUYVRSHFNA-CHLBCFNHSA-N
• XLogP: 23.09
• TPSA: 177.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.40
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	10
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 (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 157258921) is (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cc(F)ccc3c2C[C@@H]1C.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3C[C@@](C)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(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 (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is AXFNUUYVRSHFNA-CHLBCFNHSA-N. The full InChI is InChI=1S/2C29H36F4N4O.C28H32F6N4.C27H32F4N4/c2*1-4-5-8-36-13-20(14-36)34-19-11-23(31)26(24(32)12-19)28-27-22(21-10-18(30)6-7-25(21)35-27)9-17(2)37(28)15-29(3,33)16-38;1-3-28(33,34)15-38-16(2)9-21-20-6-5-17(30)10-24(20)36-26(21)27(38)25-22(31)11-18(12-23(25)32)35-19-13-37(14-19)8-4-7-29;1-16(29)13-35-17(2)10-21-20-6-3-4-7-24(20)33-26(21)27(35)25-22(30)11-18(12-23(25)31)32-19-14-34(15-19)9-5-8-28/h2*6-7,10-12,17,20,28,34-35,38H,4-5,8-9,13-16H2,1-3H3;5-6,10-12,16,19,27,35-36H,3-4,7-9,13-15H2,1-2H3;3-4,6-7,11-12,16-17,19,27,32-33H,5,8-10,13-15H2,1-2H3/t2*17-,28-,29-;16-,27-;16?,17-,27-/m1001/s1.

What are the key properties of (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

(2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 2092.40 g/mol, XLogP of 23.09, 35 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;(2R)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 157258921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).