N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

C26H29F6N3O — CID 146208771

About N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 146208771) has the molecular formula C26H29F6N3O and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 146208771
• Molecular Formula: C26H29F6N3O
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• SMILES: CC1(C)Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)cc(OCCNCCCF)c2F)N1CC(F)(F)F
• InChI: InChI=1S/C26H29F6N3O/c1-25(2)14-19-17-6-3-4-7-20(17)34-23(19)24(35(25)15-26(30,31)32)18-12-16(28)13-21(22(18)29)36-11-10-33-9-5-8-27/h3-4,6-7,12-13,24,33-34H,5,8-11,14-15H2,1-2H3/t24-/m1/s1
• InChIKey: DEHOLMMEMGJMRA-XMMPIXPASA-N
• XLogP: 6.06
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	6.06
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-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The IUPAC name of N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (CID 146208771) is N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

What is the SMILES notation for N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The canonical SMILES for N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is CC1(C)Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)cc(OCCNCCCF)c2F)N1CC(F)(F)F.

What is the InChIKey of N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The InChIKey is DEHOLMMEMGJMRA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F6N3O/c1-25(2)14-19-17-6-3-4-7-20(17)34-23(19)24(35(25)15-26(30,31)32)18-12-16(28)13-21(22(18)29)36-11-10-33-9-5-8-27/h3-4,6-7,12-13,24,33-34H,5,8-11,14-15H2,1-2H3/t24-/m1/s1.

What are the key properties of N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 513.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 146208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).