N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide

C19H16BrCl2F3N4O — CID 139797440

About N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide

N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide (PubChem CID 139797440) has the molecular formula C19H16BrCl2F3N4O and a molecular weight of 524.17 g/mol. Its IUPAC name is N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide
• PubChem CID: 139797440
• Molecular Formula: C19H16BrCl2F3N4O
• Molecular Weight: 524.17 g/mol
• Exact Mass: 521.98
• IUPAC Name: N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide
• SMILES: O=C(Nc1cccn2c(CNCCCBr)c(C(F)(F)F)nc12)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H16BrCl2F3N4O/c20-7-3-8-26-10-14-16(19(23,24)25)28-17-13(6-2-9-29(14)17)27-18(30)15-11(21)4-1-5-12(15)22/h1-2,4-6,9,26H,3,7-8,10H2,(H,27,30)
• InChIKey: HAOYKIXCOSQDJF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.17
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide?

The IUPAC name of N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide (CID 139797440) is N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide.

What is the SMILES notation for N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide?

The canonical SMILES for N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide is O=C(Nc1cccn2c(CNCCCBr)c(C(F)(F)F)nc12)c1c(Cl)cccc1Cl.

What is the InChIKey of N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide?

The InChIKey is HAOYKIXCOSQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2F3N4O/c20-7-3-8-26-10-14-16(19(23,24)25)28-17-13(6-2-9-29(14)17)27-18(30)15-11(21)4-1-5-12(15)22/h1-2,4-6,9,26H,3,7-8,10H2,(H,27,30).

What are the key properties of N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide?

N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide has a molecular weight of 524.17 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-bromopropylamino)methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 139797440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).