1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C59H74F8N8 — CID 159048398

About 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 159048398) has the molecular formula C59H74F8N8 and a molecular weight of 1047.28 g/mol. Its IUPAC name is 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 159048398
• Molecular Formula: C59H74F8N8
• Molecular Weight: 1047.28 g/mol
• Exact Mass: 1046.59
• IUPAC Name: 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: CCCCN1CC(N(C)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CC[C@@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@@H]1C
• InChI: InChI=1S/C30H39F3N4.C29H35F5N4/c1-6-7-12-36-16-21(17-36)35(5)20-14-24(31)27(25(32)15-20)29-28-23(22-10-8-9-11-26(22)34-28)13-19(2)37(29)18-30(3,4)33;1-4-29(3,34)16-38-17(2)11-20-25-21(31)7-5-8-24(25)36-27(20)28(38)26-22(32)12-18(13-23(26)33)35-19-14-37(15-19)10-6-9-30/h8-11,14-15,19,21,29,34H,6-7,12-13,16-18H2,1-5H3;5,7-8,12-13,17,19,28,35-36H,4,6,9-11,14-16H2,1-3H3/t19-,29-;17-,28-,29+/m10/s1
• InChIKey: JWYGXZRPSXFIST-YPJQWIJRSA-N
• XLogP: 12.97
• TPSA: 59.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.28
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 159048398) is 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-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 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is CCCCN1CC(N(C)c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1.CC[C@@](C)(F)CN1[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2[nH]c3cccc(F)c3c2C[C@@H]1C.

What is the InChIKey of 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is JWYGXZRPSXFIST-YPJQWIJRSA-N. The full InChI is InChI=1S/C30H39F3N4.C29H35F5N4/c1-6-7-12-36-16-21(17-36)35(5)20-14-24(31)27(25(32)15-20)29-28-23(22-10-8-9-11-26(22)34-28)13-19(2)37(29)18-30(3,4)33;1-4-29(3,34)16-38-17(2)11-20-25-21(31)7-5-8-24(25)36-27(20)28(38)26-22(32)12-18(13-23(26)33)35-19-14-37(15-19)10-6-9-30/h8-11,14-15,19,21,29,34H,6-7,12-13,16-18H2,1-5H3;5,7-8,12-13,17,19,28,35-36H,4,6,9-11,14-16H2,1-3H3/t19-,29-;17-,28-,29+/m10/s1.

What are the key properties of 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-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 1047.28 g/mol, XLogP of 12.97, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N-methylazetidin-3-amine;N-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-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 159048398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).