(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid

C52H48BBrF3N9O5 — CID 159206881

About (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid

(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid (PubChem CID 159206881) has the molecular formula C52H48BBrF3N9O5 and a molecular weight of 1026.72 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid.

Molecular Properties

• Compound Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid
• PubChem CID: 159206881
• Molecular Formula: C52H48BBrF3N9O5
• Molecular Weight: 1026.72 g/mol
• Exact Mass: 1025.30
• IUPAC Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid
• SMILES: CCC#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F.CCC#CC(=O)O.Cc1c[nH]c2ncc(-c3ccc(F)c(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1F
• InChI: InChI=1S/C19H16FN3O.C14H12FN3.C8H7BrN2.C6H7BFNO2.C5H6O2/c1-3-4-5-18(24)23-17-9-13(6-7-16(17)20)14-8-15-12(2)10-21-19(15)22-11-14;1-8-6-17-14-11(8)4-10(7-18-14)9-2-3-12(15)13(16)5-9;1-5-3-10-8-7(5)2-6(9)4-11-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h6-11H,3H2,1-2H3,(H,21,22)(H,23,24);2-7H,16H2,1H3,(H,17,18);2-4H,1H3,(H,10,11);1-3,10-11H,9H2;2H2,1H3,(H,6,7)
• InChIKey: KPZNZEAODYZLKR-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 244.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.72
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid?

The IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid (CID 159206881) is (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid.

What is the SMILES notation for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid?

The canonical SMILES for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid is CCC#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F.CCC#CC(=O)O.Cc1c[nH]c2ncc(-c3ccc(F)c(N)c3)cc12.Cc1c[nH]c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1F.

What is the InChIKey of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid?

The InChIKey is KPZNZEAODYZLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O.C14H12FN3.C8H7BrN2.C6H7BFNO2.C5H6O2/c1-3-4-5-18(24)23-17-9-13(6-7-16(17)20)14-8-15-12(2)10-21-19(15)22-11-14;1-8-6-17-14-11(8)4-10(7-18-14)9-2-3-12(15)13(16)5-9;1-5-3-10-8-7(5)2-6(9)4-11-8;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3-4-5(6)7/h6-11H,3H2,1-2H3,(H,21,22)(H,23,24);2-7H,16H2,1H3,(H,17,18);2-4H,1H3,(H,10,11);1-3,10-11H,9H2;2H2,1H3,(H,6,7).

What are the key properties of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid?

(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid has a molecular weight of 1026.72 g/mol, XLogP of 9.49, 4 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-methyl-1H-pyrrolo[2,3-b]pyridine;2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[2-fluoro-5-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-ynamide;pent-2-ynoic acid is sourced from PubChem (CID 159206881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).