3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C73H91BBrN21O7 — CID 158611962

About 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 158611962) has the molecular formula C73H91BBrN21O7 and a molecular weight of 1465.39 g/mol. Its IUPAC name is 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 158611962
• Molecular Formula: C73H91BBrN21O7
• Molecular Weight: 1465.39 g/mol
• Exact Mass: 1463.67
• IUPAC Name: 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1cc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n(C2CCCCO2)n1.Cc1cc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n[nH]1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C24H29N7O2.C19H21N7O.C15H25BN2O3.C15H16BrN5O/c1-16-13-20(31(29-16)22-6-2-3-12-33-22)19-14-27-24-18(8-10-26-24)23(19)28-17-5-4-11-30(15-17)21(32)7-9-25;1-12-9-16(25-24-12)15-10-22-19-14(5-7-21-19)18(15)23-13-3-2-8-26(11-13)17(27)4-6-20;1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;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/h8,10,13-14,17,22H,2-7,11-12,15H2,1H3,(H2,26,27,28);5,7,9-10,13H,2-4,8,11H2,1H3,(H,24,25)(H2,21,22,23);10,13H,6-9H2,1-5H3;4,6,8,10H,1-3,7,9H2,(H2,18,19,20)/t17-,22?;13-;;10-/m11.1/s1
• InChIKey: HWYFLIGZADBDOV-DQLJZZAFSA-N
• XLogP: 11.16
• TPSA: 355.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1465.39
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 158611962) is 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n(C2CCCCO2)n1.Cc1cc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n[nH]1.Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C2CCCCO2)n1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.

What is the InChIKey of 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is HWYFLIGZADBDOV-DQLJZZAFSA-N. The full InChI is InChI=1S/C24H29N7O2.C19H21N7O.C15H25BN2O3.C15H16BrN5O/c1-16-13-20(31(29-16)22-6-2-3-12-33-22)19-14-27-24-18(8-10-26-24)23(19)28-17-5-4-11-30(15-17)21(32)7-9-25;1-12-9-16(25-24-12)15-10-22-19-14(5-7-21-19)18(15)23-13-3-2-8-26(11-13)17(27)4-6-20;1-11-10-12(16-20-14(2,3)15(4,5)21-16)18(17-11)13-8-6-7-9-19-13;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/h8,10,13-14,17,22H,2-7,11-12,15H2,1H3,(H2,26,27,28);5,7,9-10,13H,2-4,8,11H2,1H3,(H,24,25)(H2,21,22,23);10,13H,6-9H2,1-5H3;4,6,8,10H,1-3,7,9H2,(H2,18,19,20)/t17-,22?;13-;;10-/m11.1/s1.

What are the key properties of 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1465.39 g/mol, XLogP of 11.16, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 158611962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).