N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine

C27H32F5N3O — CID 134199609

About N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine

N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine (PubChem CID 134199609) has the molecular formula C27H32F5N3O and a molecular weight of 509.56 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine
• PubChem CID: 134199609
• Molecular Formula: C27H32F5N3O
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCC(F)F)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C27H32F5N3O/c1-16-12-19-18-6-4-5-7-22(18)34-25(19)26(35(16)15-27(2,3)32)24-20(28)13-17(14-21(24)29)36-11-10-33-9-8-23(30)31/h4-7,13-14,16,23,26,33-34H,8-12,15H2,1-3H3/t16-,26-/m1/s1
• InChIKey: PEPBBPQEUYVKQU-AKJBCIBTSA-N
• XLogP: 6.15
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine?

The IUPAC name of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine (CID 134199609) is N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine.

What is the SMILES notation for N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine?

The canonical SMILES for N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCC(F)F)cc2F)N1CC(C)(C)F.

What is the InChIKey of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine?

The InChIKey is PEPBBPQEUYVKQU-AKJBCIBTSA-N. The full InChI is InChI=1S/C27H32F5N3O/c1-16-12-19-18-6-4-5-7-22(18)34-25(19)26(35(16)15-27(2,3)32)24-20(28)13-17(14-21(24)29)36-11-10-33-9-8-23(30)31/h4-7,13-14,16,23,26,33-34H,8-12,15H2,1-3H3/t16-,26-/m1/s1.

What are the key properties of N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine?

N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine has a molecular weight of 509.56 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine is sourced from PubChem (CID 134199609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).