(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C86H93Br2Cl4N21O6 — CID 159683458

About (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159683458) has the molecular formula C86H93Br2Cl4N21O6 and a molecular weight of 1818.45 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159683458
• Molecular Formula: C86H93Br2Cl4N21O6
• Molecular Weight: 1818.45 g/mol
• Exact Mass: 1813.47
• IUPAC Name: (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.N#Cc1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1
• InChI: InChI=1S/C23H27BrClN5O.C22H24ClN5O3.C21H21ClN6O.C20H21BrClN5O/c1-15(2)27-13-19(16-3-5-17(25)6-4-16)23(31)30-11-9-29(10-12-30)21-18-7-8-26-22(18)28-14-20(21)24;1-31-22(30)17-13-26-20-16(6-7-25-20)19(17)27-8-10-28(11-9-27)21(29)18(24)12-14-2-4-15(23)5-3-14;22-16-3-1-14(2-4-16)11-18(24)21(29)28-9-7-27(8-10-28)19-15(12-23)13-26-20-17(19)5-6-25-20;21-16-12-25-19-15(5-6-24-19)18(16)26-7-9-27(10-8-26)20(28)17(23)11-13-1-3-14(22)4-2-13/h3-8,14-15,19,27H,9-13H2,1-2H3,(H,26,28);2-7,13,18H,8-12,24H2,1H3,(H,25,26);1-6,13,18H,7-11,24H2,(H,25,26);1-6,12,17H,7-11,23H2,(H,24,25)/t19-;2*18-;17-/m1111/s1
• InChIKey: MVMJFEUTCWVFLN-UDJXVVNCSA-N
• XLogP: 12.13
• TPSA: 349.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.45
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159683458) is (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)NC[C@@H](C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.N#Cc1cnc2[nH]ccc2c1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1.

What is the InChIKey of (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is MVMJFEUTCWVFLN-UDJXVVNCSA-N. The full InChI is InChI=1S/C23H27BrClN5O.C22H24ClN5O3.C21H21ClN6O.C20H21BrClN5O/c1-15(2)27-13-19(16-3-5-17(25)6-4-16)23(31)30-11-9-29(10-12-30)21-18-7-8-26-22(18)28-14-20(21)24;1-31-22(30)17-13-26-20-16(6-7-25-20)19(17)27-8-10-28(11-9-27)21(29)18(24)12-14-2-4-15(23)5-3-14;22-16-3-1-14(2-4-16)11-18(24)21(29)28-9-7-27(8-10-28)19-15(12-23)13-26-20-17(19)5-6-25-20;21-16-12-25-19-15(5-6-24-19)18(16)26-7-9-27(10-8-26)20(28)17(23)11-13-1-3-14(22)4-2-13/h3-8,14-15,19,27H,9-13H2,1-2H3,(H,26,28);2-7,13,18H,8-12,24H2,1H3,(H,25,26);1-6,13,18H,7-11,24H2,(H,25,26);1-6,12,17H,7-11,23H2,(H,24,25)/t19-;2*18-;17-/m1111/s1.

What are the key properties of (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1818.45 g/mol, XLogP of 12.13, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one;4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one;methyl 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159683458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).