(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C101H103BrCl4F2N20O5 — CID 159216100

About (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 159216100) has the molecular formula C101H103BrCl4F2N20O5 and a molecular weight of 1936.78 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 159216100
• Molecular Formula: C101H103BrCl4F2N20O5
• Molecular Weight: 1936.78 g/mol
• Exact Mass: 1932.63
• IUPAC Name: (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)c1.N[C@@H](C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1
• InChI: InChI=1S/C29H31ClFN5O.C27H28ClN5O2.C26H25ClFN5O.C19H19BrClN5O/c1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21;1-35-21-4-2-3-19(16-21)23-17-31-26-22(9-10-30-26)25(23)32-11-13-33(14-12-32)27(34)24(29)15-18-5-7-20(28)8-6-18;27-19-6-4-17(5-7-19)14-23(29)26(34)33-12-10-32(11-13-33)24-21-8-9-30-25(21)31-16-22(24)18-2-1-3-20(28)15-18;20-15-11-24-18-14(5-6-23-18)17(15)25-7-9-26(10-8-25)19(27)16(22)12-1-3-13(21)4-2-12/h3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);2-10,16-17,24H,11-15,29H2,1H3,(H,30,31);1-9,15-16,23H,10-14,29H2,(H,30,31);1-6,11,16H,7-10,22H2,(H,23,24)/t26-;24-;23-;16-/m1111/s1
• InChIKey: KRBXCQMJNBNLJQ-ZJPHUUBQSA-N
• XLogP: 17.13
• TPSA: 308.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.78
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The IUPAC name of (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 159216100) is (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

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

The canonical SMILES for (2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)c1.N[C@@H](C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3cccc(F)c3)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]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The InChIKey is KRBXCQMJNBNLJQ-ZJPHUUBQSA-N. The full InChI is InChI=1S/C29H31ClFN5O.C27H28ClN5O2.C26H25ClFN5O.C19H19BrClN5O/c1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21;1-35-21-4-2-3-19(16-21)23-17-31-26-22(9-10-30-26)25(23)32-11-13-33(14-12-32)27(34)24(29)15-18-5-7-20(28)8-6-18;27-19-6-4-17(5-7-19)14-23(29)26(34)33-12-10-32(11-13-33)24-21-8-9-30-25(21)31-16-22(24)18-2-1-3-20(28)15-18;20-15-11-24-18-14(5-6-23-18)17(15)25-7-9-26(10-8-25)19(27)16(22)12-1-3-13(21)4-2-12/h3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);2-10,16-17,24H,11-15,29H2,1H3,(H,30,31);1-9,15-16,23H,10-14,29H2,(H,30,31);1-6,11,16H,7-10,22H2,(H,23,24)/t26-;24-;23-;16-/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]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

(2R)-2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 1936.78 g/mol, XLogP of 17.13, 21 rotatable bonds, 8 hydrogen bond donors, and 17 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]-2-(4-chlorophenyl)ethanone;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 159216100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).