N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid

C26H24F3N5O4 — CID 68595103

About N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid

N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid (PubChem CID 68595103) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid.

Molecular Properties

• Compound Name: N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
• PubChem CID: 68595103
• Molecular Formula: C26H24F3N5O4
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
• SMILES: CCNC(=O)c1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1.O=CO
• InChI: InChI=1S/C25H22F3N5O2.CH2O2/c1-2-29-23(34)19-7-3-5-16(11-19)17-9-10-33-21(14-30-22(33)13-17)18-6-4-8-20(12-18)32-24(35)31-15-25(26,27)28;2-1-3/h3-14H,2,15H2,1H3,(H,29,34)(H2,31,32,35);1H,(H,2,3)
• InChIKey: XFJMSBZCKXZLOO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 124.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid?

The IUPAC name of N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid (CID 68595103) is N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid.

What is the SMILES notation for N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid?

The canonical SMILES for N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid is CCNC(=O)c1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1.O=CO.

What is the InChIKey of N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid?

The InChIKey is XFJMSBZCKXZLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2.CH2O2/c1-2-29-23(34)19-7-3-5-16(11-19)17-9-10-33-21(14-30-22(33)13-17)18-6-4-8-20(12-18)32-24(35)31-15-25(26,27)28;2-1-3/h3-14H,2,15H2,1H3,(H,29,34)(H2,31,32,35);1H,(H,2,3).

What are the key properties of N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid?

N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid has a molecular weight of 527.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid is sourced from PubChem (CID 68595103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).