(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

C₁₁₈H₁₃₁Cl₅F₃N₂₁O₄S — CID 159327816

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 159327816) has the molecular formula C₁₁₈H₁₃₁Cl₅F₃N₂₁O₄S and a molecular weight of 2173.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 159327816
• Molecular Formula: C₁₁₈H₁₃₁Cl₅F₃N₂₁O₄S
• Molecular Weight: 2173.81 g/mol
• Exact Mass: 2169.88
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CN(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccs3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H39ClN6O.C30H31ClF3N5O.C29H31Cl2N5O.C27H30ClN5OS/c1-22(2)35-20-29(24-8-10-26(33)11-9-24)32(40)39-16-14-38(15-17-39)30-27-12-13-34-31(27)36-19-28(30)25-7-5-6-23(18-25)21-37(3)4;1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;1-19(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;1-18(2)30-16-22(19-5-7-20(28)8-6-19)27(34)33-13-11-32(12-14-33)25-21-9-10-29-26(21)31-17-23(25)24-4-3-15-35-24/h5-13,18-19,22,29,35H,14-17,20-21H2,1-4H3,(H,34,36);3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H,29,31)/t29-;2*26-;22-/m1111/s1
• InChIKey: LEOZDXCGUYXXKR-UZKZMWSBSA-N
• XLogP: 23.05
• TPSA: 260.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.81
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (CID 159327816) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CN(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccs3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is LEOZDXCGUYXXKR-UZKZMWSBSA-N. The full InChI is InChI=1S/C32H39ClN6O.C30H31ClF3N5O.C29H31Cl2N5O.C27H30ClN5OS/c1-22(2)35-20-29(24-8-10-26(33)11-9-24)32(40)39-16-14-38(15-17-39)30-27-12-13-34-31(27)36-19-28(30)25-7-5-6-23(18-25)21-37(3)4;1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;1-19(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;1-18(2)30-16-22(19-5-7-20(28)8-6-19)27(34)33-13-11-32(12-14-33)25-21-9-10-29-26(21)31-17-23(25)24-4-3-15-35-24/h5-13,18-19,22,29,35H,14-17,20-21H2,1-4H3,(H,34,36);3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34);3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H,29,31)/t29-;2*26-;22-/m1111/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 2173.81 g/mol, XLogP of 23.05, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 159327816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159327816 — identifiers, structure, computed properties (public domain)

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