(3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine

C45H30ClF6N9O7 — CID 157211396

About (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine

(3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157211396) has the molecular formula C45H30ClF6N9O7 and a molecular weight of 958.23 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 157211396
• Molecular Formula: C45H30ClF6N9O7
• Molecular Weight: 958.23 g/mol
• Exact Mass: 957.19
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.Cc1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1.Cc1cnc2[nH]ccc2c1.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F
• InChI: InChI=1S/C15H9F2N3O3.C15H11F2N3O.C8H8N2.C7H2ClF2NO3/c1-7-4-8-9(6-19-15(8)18-5-7)14(21)12-10(16)2-3-11(13(12)17)20(22)23;1-7-4-8-9(6-20-15(8)19-5-7)14(21)12-10(16)2-3-11(18)13(12)17;1-6-4-7-2-3-9-8(7)10-5-6;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14/h2-6H,1H3,(H,18,19);2-6H,18H2,1H3,(H,19,20);2-5H,1H3,(H,9,10);1-2H
• InChIKey: ARXUPIRNRLMLAX-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 249.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.23
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 157211396) is (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.Cc1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1.Cc1cnc2[nH]ccc2c1.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ARXUPIRNRLMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O3.C15H11F2N3O.C8H8N2.C7H2ClF2NO3/c1-7-4-8-9(6-19-15(8)18-5-7)14(21)12-10(16)2-3-11(13(12)17)20(22)23;1-7-4-8-9(6-20-15(8)19-5-7)14(21)12-10(16)2-3-11(18)13(12)17;1-6-4-7-2-3-9-8(7)10-5-6;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14/h2-6H,1H3,(H,18,19);2-6H,18H2,1H3,(H,19,20);2-5H,1H3,(H,9,10);1-2H.

What are the key properties of (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine?

(3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 958.23 g/mol, XLogP of 10.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2,6-difluoro-3-nitrobenzoyl chloride;(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157211396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).