N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C82H94F16N12 — CID 158207948

About N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-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-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 158207948) has the molecular formula C82H94F16N12 and a molecular weight of 1551.71 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 158207948
• Molecular Formula: C82H94F16N12
• Molecular Weight: 1551.71 g/mol
• Exact Mass: 1550.75
• IUPAC Name: N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CC(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2CC1(C)C.C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.C[C@H]1Cc2c([nH]c3cccc(F)c23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C28H34F4N4.2C27H30F6N4/c1-17(30)14-36-27(26-21(13-28(36,2)3)20-7-4-5-8-24(20)34-26)25-22(31)11-18(12-23(25)32)33-19-15-35(16-19)10-6-9-29;2*1-15-9-18-23-19(29)5-3-6-22(23)35-25(18)26(37(15)14-27(2,32)33)24-20(30)10-16(11-21(24)31)34-17-12-36(13-17)8-4-7-28/h4-5,7-8,11-12,17,19,27,33-34H,6,9-10,13-16H2,1-3H3;2*3,5-6,10-11,15,17,26,34-35H,4,7-9,12-14H2,1-2H3/t17?,27-;2*15-,26-/m010/s1
• InChIKey: GBSKTBJHMNIEAD-CLFCPUAFSA-N
• XLogP: 18.05
• TPSA: 102.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.71
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 158207948) is N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2CC1(C)C.C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.C[C@H]1Cc2c([nH]c3cccc(F)c23)[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is GBSKTBJHMNIEAD-CLFCPUAFSA-N. The full InChI is InChI=1S/C28H34F4N4.2C27H30F6N4/c1-17(30)14-36-27(26-21(13-28(36,2)3)20-7-4-5-8-24(20)34-26)25-22(31)11-18(12-23(25)32)33-19-15-35(16-19)10-6-9-29;2*1-15-9-18-23-19(29)5-3-6-22(23)35-25(18)26(37(15)14-27(2,32)33)24-20(30)10-16(11-21(24)31)34-17-12-36(13-17)8-4-7-28/h4-5,7-8,11-12,17,19,27,33-34H,6,9-10,13-16H2,1-3H3;2*3,5-6,10-11,15,17,26,34-35H,4,7-9,12-14H2,1-2H3/t17?,27-;2*15-,26-/m010/s1.

What are the key properties of N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-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-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 1551.71 g/mol, XLogP of 18.05, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[(1S)-2-(2-fluoropropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[4-[(1R,3R)-2-(2,2-difluoropropyl)-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-difluoropropyl)-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 158207948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).