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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine

C111H129F19N16O3 — CID 157063153

About 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine

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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine (PubChem CID 157063153) has the molecular formula C111H129F19N16O3 and a molecular weight of 2096.32 g/mol. Its IUPAC name is 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine.

Molecular Properties

• Compound Name: 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
• PubChem CID: 157063153
• Molecular Formula: C111H129F19N16O3
• Molecular Weight: 2096.32 g/mol
• Exact Mass: 2095.01
• IUPAC Name: 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
• SMILES: CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@H](C)C(=O)O)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C29H36F2N4O2.C28H33F5N4O.2C27H30F6N4/c1-4-5-10-34-15-20(16-34)32-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)33-27)11-18(3)35(28)14-17(2)29(36)37;1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38;2*1-3-4-7-36-12-18(13-36)34-17-10-21(29)24(22(30)11-17)26-25-20(8-15(2)37(26)14-27(31,32)33)19-9-16(28)5-6-23(19)35-25/h6-9,12-13,17-18,20,28,32-33H,4-5,10-11,14-16H2,1-3H3,(H,36,37);5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3;2*5-6,9-11,15,18,26,34-35H,3-4,7-8,12-14H2,1-2H3/t17-,18+,28+;16-,27-;2*15-,26-/m0010/s1
• InChIKey: ABODMYOENOMUNA-UZQVAWOESA-N
• XLogP: 23.60
• TPSA: 194.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.32
LogP ≤ 5	23.60
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 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

The IUPAC name of 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine (CID 157063153) is 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine.

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

The canonical SMILES for 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine is CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)F)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C[C@H](C)C(=O)O)c(F)c2)C1.CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)c(F)c2)C1.CCCCN1CC(Nc2cc(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 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine?

The InChIKey is ABODMYOENOMUNA-UZQVAWOESA-N. The full InChI is InChI=1S/C29H36F2N4O2.C28H33F5N4O.2C27H30F6N4/c1-4-5-10-34-15-20(16-34)32-19-12-23(30)26(24(31)13-19)28-27-22(21-8-6-7-9-25(21)33-27)11-18(3)35(28)14-17(2)29(36)37;1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38;2*1-3-4-7-36-12-18(13-36)34-17-10-21(29)24(22(30)11-17)26-25-20(8-15(2)37(26)14-27(31,32)33)19-9-16(28)5-6-23(19)35-25/h6-9,12-13,17-18,20,28,32-33H,4-5,10-11,14-16H2,1-3H3,(H,36,37);5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3;2*5-6,9-11,15,18,26,34-35H,3-4,7-8,12-14H2,1-2H3/t17-,18+,28+;16-,27-;2*15-,26-/m0010/s1.

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

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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine has a molecular weight of 2096.32 g/mol, XLogP of 23.60, 32 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2,2-difluoropropan-1-ol;(2S)-3-[(1R,3R)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid;1-butyl-N-[3,5-difluoro-4-[(1S,3S)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine;1-butyl-N-[3,5-difluoro-4-[(1R,3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine is sourced from PubChem (CID 157063153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).