RUUPHSIRTLSWMR-GIGQVBGESA-N

C₂₀H₁₆BrF₅N₂ — CID 135277089

About RUUPHSIRTLSWMR-GIGQVBGESA-N

RUUPHSIRTLSWMR-GIGQVBGESA-N (PubChem CID 135277089) has the molecular formula C₂₀H₁₆BrF₅N₂ and a molecular weight of 459.26 g/mol. Its IUPAC name is (1R,3R)-1-(3-bromo-2,6-difluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: RUUPHSIRTLSWMR-GIGQVBGESA-N
• PubChem CID: 135277089
• Molecular Formula: C₂₀H₁₆BrF₅N₂
• Molecular Weight: 459.26 g/mol
• Exact Mass: 458.04
• IUPAC Name: (1R,3R)-1-(3-bromo-2,6-difluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(Br)c2F)N1CC(F)(F)F
• InChI: InChI=1S/C20H16BrF5N2/c1-10-8-12-11-4-2-3-5-15(11)27-18(12)19(28(10)9-20(24,25)26)16-14(22)7-6-13(21)17(16)23/h2-7,10,19,27H,8-9H2,1H3/t10-,19-/m1/s1
• InChIKey: RUUPHSIRTLSWMR-GIGQVBGESA-N
• XLogP: 6.11
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.26
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of RUUPHSIRTLSWMR-GIGQVBGESA-N?

The IUPAC name of RUUPHSIRTLSWMR-GIGQVBGESA-N (CID 135277089) is (1R,3R)-1-(3-bromo-2,6-difluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for RUUPHSIRTLSWMR-GIGQVBGESA-N?

The canonical SMILES for RUUPHSIRTLSWMR-GIGQVBGESA-N is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)ccc(Br)c2F)N1CC(F)(F)F.

What is the InChIKey of RUUPHSIRTLSWMR-GIGQVBGESA-N?

The InChIKey is RUUPHSIRTLSWMR-GIGQVBGESA-N. The full InChI is InChI=1S/C20H16BrF5N2/c1-10-8-12-11-4-2-3-5-15(11)27-18(12)19(28(10)9-20(24,25)26)16-14(22)7-6-13(21)17(16)23/h2-7,10,19,27H,8-9H2,1H3/t10-,19-/m1/s1.

What are the key properties of RUUPHSIRTLSWMR-GIGQVBGESA-N?

RUUPHSIRTLSWMR-GIGQVBGESA-N has a molecular weight of 459.26 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for RUUPHSIRTLSWMR-GIGQVBGESA-N is sourced from PubChem (CID 135277089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135277089 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.