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

C85H96F16N12O — CID 157321737

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

N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol (PubChem CID 157321737) has the molecular formula C85H96F16N12O and a molecular weight of 1605.75 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol.

Molecular Properties

• Compound Name: N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol
• PubChem CID: 157321737
• Molecular Formula: C85H96F16N12O
• Molecular Weight: 1605.75 g/mol
• Exact Mass: 1604.76
• IUPAC Name: N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol
• SMILES: C#C[C@@](F)(CO)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]c3cccc(F)c3c2C[C@@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C
• InChI: InChI=1S/C29H32F4N4O.2C28H32F6N4/c1-3-29(33,17-38)16-37-18(2)11-22-21-7-4-5-8-25(21)35-27(22)28(37)26-23(31)12-19(13-24(26)32)34-20-14-36(15-20)10-6-9-30;2*1-3-28(33,34)15-38-16(2)10-19-24-20(30)6-4-7-23(24)36-26(19)27(38)25-21(31)11-17(12-22(25)32)35-18-13-37(14-18)9-5-8-29/h1,4-5,7-8,12-13,18,20,28,34-35,38H,6,9-11,14-17H2,2H3;2*4,6-7,11-12,16,18,27,35-36H,3,5,8-10,13-15H2,1-2H3/t18-,28-,29+;2*16-,27-/m110/s1
• InChIKey: BEFZLSPWHBHPHC-SOGMFYGSSA-N
• XLogP: 17.42
• TPSA: 123.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.75
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol?

The IUPAC name of N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol (CID 157321737) is N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol.

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

The canonical SMILES for N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol is C#C[C@@](F)(CO)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]c3cccc(F)c3c2C[C@@H]1C.CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@H]1C.

What is the InChIKey of N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol?

The InChIKey is BEFZLSPWHBHPHC-SOGMFYGSSA-N. The full InChI is InChI=1S/C29H32F4N4O.2C28H32F6N4/c1-3-29(33,17-38)16-37-18(2)11-22-21-7-4-5-8-25(21)35-27(22)28(37)26-23(31)12-19(13-24(26)32)34-20-14-36(15-20)10-6-9-30;2*1-3-28(33,34)15-38-16(2)10-19-24-20(30)6-4-7-23(24)36-26(19)27(38)25-21(31)11-17(12-22(25)32)35-18-13-37(14-18)9-5-8-29/h1,4-5,7-8,12-13,18,20,28,34-35,38H,6,9-11,14-17H2,2H3;2*4,6-7,11-12,16,18,27,35-36H,3,5,8-10,13-15H2,1-2H3/t18-,28-,29+;2*16-,27-/m110/s1.

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

N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol has a molecular weight of 1605.75 g/mol, XLogP of 17.42, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1S,3S)-2-(2,2-difluorobutyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine;(2S)-2-[[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-fluorobut-3-yn-1-ol is sourced from PubChem (CID 157321737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).