(1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C₈₂H₉₇F₁₂N₁₁O — CID 158040226

About (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine

(1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 158040226) has the molecular formula C₈₂H₉₇F₁₂N₁₁O and a molecular weight of 1480.73 g/mol. Its IUPAC name is (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 158040226
• Molecular Formula: C₈₂H₉₇F₁₂N₁₁O
• Molecular Weight: 1480.73 g/mol
• Exact Mass: 1479.77
• IUPAC Name: (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CC(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2c([nH]c3ccccc23)C[C@@H]1C.CCCN1C(C)Cc2[nH]c3ccccc3c2C1c1c(F)cc(NC2CN(CCCF)C2)cc1F
• InChI: InChI=1S/C28H32F5N3O.C27H32F4N4.C27H33F3N4/c1-3-28(32,33)16-36-17(2)10-24-25(20-6-4-5-7-23(20)34-24)27(36)26-21(30)11-19(12-22(26)31)37-9-8-35-14-18(13-29)15-35;1-16(29)13-35-17(2)10-24-25(20-6-3-4-7-23(20)33-24)27(35)26-21(30)11-18(12-22(26)31)32-19-14-34(15-19)9-5-8-28;1-3-10-34-17(2)12-24-25(20-7-4-5-8-23(20)32-24)27(34)26-21(29)13-18(14-22(26)30)31-19-15-33(16-19)11-6-9-28/h4-7,11-12,17-18,27,34H,3,8-10,13-16H2,1-2H3;3-4,6-7,11-12,16-17,19,27,32-33H,5,8-10,13-15H2,1-2H3;4-5,7-8,13-14,17,19,27,31-32H,3,6,9-12,15-16H2,1-2H3/t17-,27+;16?,17-,27+;/m01./s1
• InChIKey: FIGLYWACDZVDQR-DTAOZDTHSA-N
• XLogP: 17.35
• TPSA: 100.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.73
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	5
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 (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 158040226) is (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine is CC(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2c([nH]c3ccccc23)C[C@H]1C.CCC(F)(F)CN1[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2c([nH]c3ccccc23)C[C@@H]1C.CCCN1C(C)Cc2[nH]c3ccccc3c2C1c1c(F)cc(NC2CN(CCCF)C2)cc1F.

What is the InChIKey of (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is FIGLYWACDZVDQR-DTAOZDTHSA-N. The full InChI is InChI=1S/C28H32F5N3O.C27H32F4N4.C27H33F3N4/c1-3-28(32,33)16-36-17(2)10-24-25(20-6-4-5-7-23(20)34-24)27(36)26-21(30)11-19(12-22(26)31)37-9-8-35-14-18(13-29)15-35;1-16(29)13-35-17(2)10-24-25(20-6-3-4-7-23(20)33-24)27(35)26-21(30)11-18(12-22(26)31)32-19-14-34(15-19)9-5-8-28;1-3-10-34-17(2)12-24-25(20-7-4-5-8-23(20)32-24)27(34)26-21(29)13-18(14-22(26)30)31-19-15-33(16-19)11-6-9-28/h4-7,11-12,17-18,27,34H,3,8-10,13-16H2,1-2H3;3-4,6-7,11-12,16-17,19,27,32-33H,5,8-10,13-15H2,1-2H3;4-5,7-8,13-14,17,19,27,31-32H,3,6,9-12,15-16H2,1-2H3/t17-,27+;16?,17-,27+;/m01./s1.

What are the key properties of (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

(1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 1480.73 g/mol, XLogP of 17.35, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-2-(2,2-difluorobutyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole;N-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoropropyl)-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine;N-[3,5-difluoro-4-(3-methyl-2-propyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-1-yl)phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 158040226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158040226 — identifiers, structure, computed properties (public domain)

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