6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide

C56H36Br2ClF6N10O5+ — CID 159987916

About 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide

6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (PubChem CID 159987916) has the molecular formula C56H36Br2ClF6N10O5+ and a molecular weight of 1238.22 g/mol. Its IUPAC name is 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
• PubChem CID: 159987916
• Molecular Formula: C56H36Br2ClF6N10O5+
• Molecular Weight: 1238.22 g/mol
• Exact Mass: 1235.08
• IUPAC Name: 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
• SMILES: NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.O=C(Cl)c1ccc(Br)nc1.O=C(c1ccc(Br)nc1)c1c[nH]c2ncccc12.[C+]1=Cc2cccnc2N1
• InChI: InChI=1S/C22H14F3N3O2.C13H8BrN3O.C8H6F3NO.C7H5N2.C6H3BrClNO/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13;1-2-6-3-5-9-7(6)8-4-1;7-5-2-1-4(3-9-5)6(8)10/h1-9,11-12H,10H2,(H,26,28);1-7H,(H,15,17);1-4H,(H2,12,13);1-4H,(H,8,9);1-3H/q;;;+1
• InChIKey: OGOMUHMZSNFICP-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 232.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.22
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?

The IUPAC name of 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide (CID 159987916) is 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide.

What is the SMILES notation for 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?

The canonical SMILES for 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is NC(=O)c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(=O)c2c[nH]c3ncccc23)cn1)c1ccc(C(F)(F)F)cc1.O=C(Cl)c1ccc(Br)nc1.O=C(c1ccc(Br)nc1)c1c[nH]c2ncccc12.[C+]1=Cc2cccnc2N1.

What is the InChIKey of 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?

The InChIKey is OGOMUHMZSNFICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2.C13H8BrN3O.C8H6F3NO.C7H5N2.C6H3BrClNO/c23-22(24,25)15-6-3-13(4-7-15)19(29)10-16-8-5-14(11-27-16)20(30)18-12-28-21-17(18)2-1-9-26-21;14-11-4-3-8(6-16-11)12(18)10-7-17-13-9(10)2-1-5-15-13;9-8(10,11)6-3-1-5(2-4-6)7(12)13;1-2-6-3-5-9-7(6)8-4-1;7-5-2-1-4(3-9-5)6(8)10/h1-9,11-12H,10H2,(H,26,28);1-7H,(H,15,17);1-4H,(H2,12,13);1-4H,(H,8,9);1-3H/q;;;+1;.

What are the key properties of 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide?

6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide has a molecular weight of 1238.22 g/mol, XLogP of 12.89, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridine-3-carbonyl chloride;(6-bromo-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium;2-[5-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide is sourced from PubChem (CID 159987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).