(3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid

C38H28BF4IN10O6 — CID 159155668

About (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid

(3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid (PubChem CID 159155668) has the molecular formula C38H28BF4IN10O6 and a molecular weight of 934.41 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid
• PubChem CID: 159155668
• Molecular Formula: C38H28BF4IN10O6
• Molecular Weight: 934.41 g/mol
• Exact Mass: 934.13
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid
• SMILES: COc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)cn1.COc1ncc(B(O)O)cn1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(I)cc23)c1F
• InChI: InChI=1S/C19H13F2N5O2.C14H8F2IN3O.C5H7BN2O3/c1-28-19-25-6-10(7-26-19)9-4-11-12(8-24-18(11)23-5-9)17(27)15-13(20)2-3-14(22)16(15)21;15-9-1-2-10(18)12(16)11(9)13(21)8-5-20-14-7(8)3-6(17)4-19-14;1-11-5-7-2-4(3-8-5)6(9)10/h2-8H,22H2,1H3,(H,23,24);1-5H,18H2,(H,19,20);2-3,9-10H,1H3
• InChIKey: KJVZFIVBHUEBSC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 254.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.41
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid?

The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid (CID 159155668) is (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid is COc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(N)c4F)c3c2)cn1.COc1ncc(B(O)O)cn1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(I)cc23)c1F.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid?

The InChIKey is KJVZFIVBHUEBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2.C14H8F2IN3O.C5H7BN2O3/c1-28-19-25-6-10(7-26-19)9-4-11-12(8-24-18(11)23-5-9)17(27)15-13(20)2-3-14(22)16(15)21;15-9-1-2-10(18)12(16)11(9)13(21)8-5-20-14-7(8)3-6(17)4-19-14;1-11-5-7-2-4(3-8-5)6(9)10/h2-8H,22H2,1H3,(H,23,24);1-5H,18H2,(H,19,20);2-3,9-10H,1H3.

What are the key properties of (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid?

(3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid has a molecular weight of 934.41 g/mol, XLogP of 4.54, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(3-amino-2,6-difluorophenyl)-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;(2-methoxypyrimidin-5-yl)boronic acid is sourced from PubChem (CID 159155668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).