3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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

C97H113BBr2N26O11 — CID 159488082

About 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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

3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 159488082) has the molecular formula C97H113BBr2N26O11 and a molecular weight of 1989.76 g/mol. Its IUPAC name is 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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: 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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: 159488082
• Molecular Formula: C97H113BBr2N26O11
• Molecular Weight: 1989.76 g/mol
• Exact Mass: 1986.75
• IUPAC Name: 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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.COc1ccc(COCCn2ccc(-c3cnc4[nH]ccc4c3N[C@@H]3CCCN(C(=O)CC#N)C3)n2)cc1.COc1ccc(COCCn2ccc(Br)n2)cc1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccn(CCO)n3)cnc3[nH]ccc23)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C28H31N7O3.C21H28BN5O3.C20H23N7O2.C15H16BrN5O.C13H15BrN2O2/c1-37-22-6-4-20(5-7-22)19-38-16-15-35-14-10-25(33-35)24-17-31-28-23(9-12-30-28)27(24)32-21-3-2-13-34(18-21)26(36)8-11-29;1-20(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;21-6-3-18(29)26-8-1-2-14(13-26)24-19-15-4-7-22-20(15)23-12-16(19)17-5-9-27(25-17)10-11-28;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;1-17-12-4-2-11(3-5-12)10-18-9-8-16-7-6-13(14)15-16/h4-7,9-10,12,14,17,21H,2-3,8,13,15-16,18-19H2,1H3,(H2,30,31,32);8,10,12,14H,5-7,11,13H2,1-4H3,(H2,24,25,26);4-5,7,9,12,14,28H,1-3,8,10-11,13H2,(H2,22,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);2-7H,8-10H2,1H3/t21-;2*14-;10-;/m1111./s1
• InChIKey: LXVJBGMRBJFDDS-UOEBCAIGSA-N
• XLogP: 13.40
• TPSA: 468.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1989.76
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 159488082) is 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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.COc1ccc(COCCn2ccc(-c3cnc4[nH]ccc4c3N[C@@H]3CCCN(C(=O)CC#N)C3)n2)cc1.COc1ccc(COCCn2ccc(Br)n2)cc1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccn(CCO)n3)cnc3[nH]ccc23)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(Br)cnc3[nH]ccc23)C1.

What is the InChIKey of 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 LXVJBGMRBJFDDS-UOEBCAIGSA-N. The full InChI is InChI=1S/C28H31N7O3.C21H28BN5O3.C20H23N7O2.C15H16BrN5O.C13H15BrN2O2/c1-37-22-6-4-20(5-7-22)19-38-16-15-35-14-10-25(33-35)24-17-31-28-23(9-12-30-28)27(24)32-21-3-2-13-34(18-21)26(36)8-11-29;1-20(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;21-6-3-18(29)26-8-1-2-14(13-26)24-19-15-4-7-22-20(15)23-12-16(19)17-5-9-27(25-17)10-11-28;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;1-17-12-4-2-11(3-5-12)10-18-9-8-16-7-6-13(14)15-16/h4-7,9-10,12,14,17,21H,2-3,8,13,15-16,18-19H2,1H3,(H2,30,31,32);8,10,12,14H,5-7,11,13H2,1-4H3,(H2,24,25,26);4-5,7,9,12,14,28H,1-3,8,10-11,13H2,(H2,22,23,24);4,6,8,10H,1-3,7,9H2,(H2,18,19,20);2-7H,8-10H2,1H3/t21-;2*14-;10-;/m1111./s1.

What are the key properties of 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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?

3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 1989.76 g/mol, XLogP of 13.40, 29 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazole;3-[(3R)-3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-[1-[2-[(4-methoxyphenyl)methoxy]ethyl]pyrazol-3-yl]-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 159488082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).