(6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

C63H72BBr2N17O7 — CID 167646559

About (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile

(6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 167646559) has the molecular formula C63H72BBr2N17O7 and a molecular weight of 1350.00 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
• PubChem CID: 167646559
• Molecular Formula: C63H72BBr2N17O7
• Molecular Weight: 1350.00 g/mol
• Exact Mass: 1347.43
• IUPAC Name: (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
• SMILES: CC1(C)OB(c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)OC1(C)C.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.OCc1cccc(Br)n1
• InChI: InChI=1S/C21H28BN5O3.C21H22N6O2.C15H16BrN5O.C6H6BrNO/c1-20(2)21(3,4)30-22(29-20)16-12-25-19-15(8-10-24-19)18(16)26-14-6-5-11-27(13-14)17(28)7-9-23;22-8-6-19(29)27-10-2-4-14(12-27)26-20-16-7-9-23-21(16)24-11-17(20)18-5-1-3-15(13-28)25-18;16-12-8-19-15-11(4-6-18-15)14(12)20-10-2-1-7-21(9-10)13(22)3-5-17;7-6-3-1-2-5(4-9)8-6/h8,10,12,14H,5-7,11,13H2,1-4H3,(H2,24,25,26);1,3,5,7,9,11,14,28H,2,4,6,10,12-13H2,(H2,23,24,26);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);1-3,9H,4H2/t2*14-;10-;/m111./s1
• InChIKey: PYMVNORNBSJFAV-AYYLCDKHSA-N
• XLogP: 8.59
• TPSA: 339.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.00
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?

The IUPAC name of (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 167646559) is (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

What is the SMILES notation for (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?

The canonical SMILES for (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is CC1(C)OB(c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)OC1(C)C.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(CO)n3)cnc3[nH]ccc23)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.OCc1cccc(Br)n1.

What is the InChIKey of (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?

The InChIKey is PYMVNORNBSJFAV-AYYLCDKHSA-N. The full InChI is InChI=1S/C21H28BN5O3.C21H22N6O2.C15H16BrN5O.C6H6BrNO/c1-20(2)21(3,4)30-22(29-20)16-12-25-19-15(8-10-24-19)18(16)26-14-6-5-11-27(13-14)17(28)7-9-23;22-8-6-19(29)27-10-2-4-14(12-27)26-20-16-7-9-23-21(16)24-11-17(20)18-5-1-3-15(13-28)25-18;16-12-8-19-15-11(4-6-18-15)14(12)20-10-2-1-7-21(9-10)13(22)3-5-17;7-6-3-1-2-5(4-9)8-6/h8,10,12,14H,5-7,11,13H2,1-4H3,(H2,24,25,26);1,3,5,7,9,11,14,28H,2,4,6,10,12-13H2,(H2,23,24,26);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);1-3,9H,4H2/t2*14-;10-;/m111./s1.

What are the key properties of (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?

(6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 1350.00 g/mol, XLogP of 8.59, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-2-pyridinyl)methanol;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-oxo-3-[(3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 167646559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).