N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide

C21H13BrCl2FN3O3 — CID 176619492

About N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide

N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide (PubChem CID 176619492) has the molecular formula C21H13BrCl2FN3O3 and a molecular weight of 525.16 g/mol. Its IUPAC name is N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide
• PubChem CID: 176619492
• Molecular Formula: C21H13BrCl2FN3O3
• Molecular Weight: 525.16 g/mol
• Exact Mass: 522.95
• IUPAC Name: N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide
• SMILES: Cn1c(Cl)cc(C(=O)Nc2cc(Br)cc3c2[C@H](c2cc(F)ccc2Cl)NC3=O)cc1=O
• InChI: InChI=1S/C21H13BrCl2FN3O3/c1-28-16(24)4-9(5-17(28)29)20(30)26-15-7-10(22)6-13-18(15)19(27-21(13)31)12-8-11(25)2-3-14(12)23/h2-8,19H,1H3,(H,26,30)(H,27,31)/t19-/m0/s1
• InChIKey: MWKFIMXIBJWOIH-IBGZPJMESA-N
• XLogP: 4.68
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.16
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide?

The IUPAC name of N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide (CID 176619492) is N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide.

What is the SMILES notation for N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide?

The canonical SMILES for N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide is Cn1c(Cl)cc(C(=O)Nc2cc(Br)cc3c2[C@H](c2cc(F)ccc2Cl)NC3=O)cc1=O.

What is the InChIKey of N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide?

The InChIKey is MWKFIMXIBJWOIH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H13BrCl2FN3O3/c1-28-16(24)4-9(5-17(28)29)20(30)26-15-7-10(22)6-13-18(15)19(27-21(13)31)12-8-11(25)2-3-14(12)23/h2-8,19H,1H3,(H,26,30)(H,27,31)/t19-/m0/s1.

What are the key properties of N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide?

N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide has a molecular weight of 525.16 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide is sourced from PubChem (CID 176619492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).