N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride

C27H24BrCl3N4O3 — CID 67625720

About N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride

N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 67625720) has the molecular formula C27H24BrCl3N4O3 and a molecular weight of 638.78 g/mol. Its IUPAC name is N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride
• PubChem CID: 67625720
• Molecular Formula: C27H24BrCl3N4O3
• Molecular Weight: 638.78 g/mol
• Exact Mass: 636.01
• IUPAC Name: N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride
• SMILES: Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccccc4)c3Cl)cccn2c1Br.Cl
• InChI: InChI=1S/C27H23BrCl2N4O3.ClH/c1-17-26(28)34-14-6-9-22(27(34)32-17)37-16-19-20(29)11-12-21(25(19)30)33(2)24(36)15-31-23(35)13-10-18-7-4-3-5-8-18;/h3-14H,15-16H2,1-2H3,(H,31,35);1H
• InChIKey: DIPMJHITBNYZCN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride?

The IUPAC name of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride (CID 67625720) is N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride.

What is the SMILES notation for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride?

The canonical SMILES for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccccc4)c3Cl)cccn2c1Br.Cl.

What is the InChIKey of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride?

The InChIKey is DIPMJHITBNYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N4O3.ClH/c1-17-26(28)34-14-6-9-22(27(34)32-17)37-16-19-20(29)11-12-21(25(19)30)33(2)24(36)15-31-23(35)13-10-18-7-4-3-5-8-18;/h3-14H,15-16H2,1-2H3,(H,31,35);1H.

What are the key properties of N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride?

N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 638.78 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 67625720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).