3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane

C50H69BrN14O2Sn — CID 159091635

About 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane

3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane (PubChem CID 159091635) has the molecular formula C50H69BrN14O2Sn and a molecular weight of 1096.81 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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane.

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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane
• PubChem CID: 159091635
• Molecular Formula: C50H69BrN14O2Sn
• Molecular Weight: 1096.81 g/mol
• Exact Mass: 1096.39
• 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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1cncn1C.Cn1ccnc1-c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C19H21N7O.C15H16BrN5O.C4H5N2.3C4H9.Sn/c1-25-10-8-22-19(25)15-11-23-18-14(5-7-21-18)17(15)24-13-3-2-9-26(12-13)16(27)4-6-20;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;1-6-3-2-5-4-6;3*1-3-4-2;/h5,7-8,10-11,13H,2-4,9,12H2,1H3,(H2,21,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);2,4H,1H3;3*1,3-4H2,2H3;/t13-;10-;;;;;/m11...../s1
• InChIKey: KCDGTOGTZUDPHA-MPIUKXHASA-N
• XLogP: 9.40
• TPSA: 205.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.81
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane?

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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane (CID 159091635) is 3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane.

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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane?

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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1cncn1C.Cn1ccnc1-c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#N)C1.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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane?

The InChIKey is KCDGTOGTZUDPHA-MPIUKXHASA-N. The full InChI is InChI=1S/C19H21N7O.C15H16BrN5O.C4H5N2.3C4H9.Sn/c1-25-10-8-22-19(25)15-11-23-18-14(5-7-21-18)17(15)24-13-3-2-9-26(12-13)16(27)4-6-20;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;1-6-3-2-5-4-6;3*1-3-4-2;/h5,7-8,10-11,13H,2-4,9,12H2,1H3,(H2,21,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);2,4H,1H3;3*1,3-4H2,2H3;/t13-;10-;;;;;/m11...../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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane?

3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane has a molecular weight of 1096.81 g/mol, XLogP of 9.40, 17 rotatable bonds, 4 hydrogen bond donors, and 12 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-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tributyl-(3-methylimidazol-4-yl)stannane is sourced from PubChem (CID 159091635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).