2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide

C54H59BrClF4N7O2 — CID 159068566

About 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide

2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide (PubChem CID 159068566) has the molecular formula C54H59BrClF4N7O2 and a molecular weight of 1029.46 g/mol. Its IUPAC name is 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide.

Molecular Properties

• Compound Name: 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide
• PubChem CID: 159068566
• Molecular Formula: C54H59BrClF4N7O2
• Molecular Weight: 1029.46 g/mol
• Exact Mass: 1027.35
• IUPAC Name: 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide
• SMILES: CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)nc2)CN(c2ccccn2)CC1.CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)nc2)CNCC1.CCN(CC)CC.Clc1cccc[nH+]1.[Br-]
• InChI: InChI=1S/C24H21F2N3O.C19H18F2N2O.C6H15N.C5H4ClN.BrH/c1-16-10-12-29(23-7-2-3-11-27-23)15-19(16)17-8-9-18(28-14-17)13-22(30)24-20(25)5-4-6-21(24)26;1-12-7-8-22-11-15(12)13-5-6-14(23-10-13)9-18(24)19-16(20)3-2-4-17(19)21;1-4-7(5-2)6-3;6-5-3-1-2-4-7-5;/h2-9,11,14H,10,12-13,15H2,1H3;2-6,10,22H,7-9,11H2,1H3;4-6H2,1-3H3;1-4H;1H
• InChIKey: POFJGIXMVYPLJM-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.46
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide?

The IUPAC name of 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide (CID 159068566) is 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide.

What is the SMILES notation for 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide?

The canonical SMILES for 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide is CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)nc2)CN(c2ccccn2)CC1.CC1=C(c2ccc(CC(=O)c3c(F)cccc3F)nc2)CNCC1.CCN(CC)CC.Clc1cccc[nH+]1.[Br-].

What is the InChIKey of 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide?

The InChIKey is POFJGIXMVYPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O.C19H18F2N2O.C6H15N.C5H4ClN.BrH/c1-16-10-12-29(23-7-2-3-11-27-23)15-19(16)17-8-9-18(28-14-17)13-22(30)24-20(25)5-4-6-21(24)26;1-12-7-8-22-11-15(12)13-5-6-14(23-10-13)9-18(24)19-16(20)3-2-4-17(19)21;1-4-7(5-2)6-3;6-5-3-1-2-4-7-5;/h2-9,11,14H,10,12-13,15H2,1H3;2-6,10,22H,7-9,11H2,1H3;4-6H2,1-3H3;1-4H;1H.

What are the key properties of 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide?

2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide has a molecular weight of 1029.46 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropyridin-1-ium;N,N-diethylethanamine;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1-pyridin-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2-pyridinyl]ethanone;1-(2,6-difluorophenyl)-2-[5-(4-methyl-1,2,3,6-tetrahydropyridin-5-yl)-2-pyridinyl]ethanone;bromide is sourced from PubChem (CID 159068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).