6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide

C29H29BrF3N5O2 — CID 141476292

About 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide

6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 141476292) has the molecular formula C29H29BrF3N5O2 and a molecular weight of 616.48 g/mol. Its IUPAC name is 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 141476292
• Molecular Formula: C29H29BrF3N5O2
• Molecular Weight: 616.48 g/mol
• Exact Mass: 615.15
• IUPAC Name: 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C29H29BrF3N5O2/c1-2-25-27(38-19-21(30)5-12-26(38)35-25)28(39)34-13-18-40-24-10-8-23(9-11-24)37-16-14-36(15-17-37)22-6-3-20(4-7-22)29(31,32)33/h3-12,19H,2,13-18H2,1H3,(H,34,39)
• InChIKey: NQQXOZCJTSOCAK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 141476292) is 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is NQQXOZCJTSOCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF3N5O2/c1-2-25-27(38-19-21(30)5-12-26(38)35-25)28(39)34-13-18-40-24-10-8-23(9-11-24)37-16-14-36(15-17-37)22-6-3-20(4-7-22)29(31,32)33/h3-12,19H,2,13-18H2,1H3,(H,34,39).

What are the key properties of 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide?

6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 616.48 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-ethyl-N-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 141476292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).