butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C65H67Cl3F9N21O8 — CID 159883446

About butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 159883446) has the molecular formula C65H67Cl3F9N21O8 and a molecular weight of 1547.73 g/mol. Its IUPAC name is butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 159883446
• Molecular Formula: C65H67Cl3F9N21O8
• Molecular Weight: 1547.73 g/mol
• Exact Mass: 1545.44
• IUPAC Name: butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
• SMILES: CCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.CCCCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.CCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C23H25ClF3N7O3.C21H21ClF3N7O3.C21H21ClF3N7O2/c1-2-3-8-37-22(36)33-6-7-34(17(12-33)21(35)31-13-23(25,26)27)18-4-5-28-20(32-18)16-11-30-19-15(16)9-14(24)10-29-19;1-2-35-20(34)31-5-6-32(15(10-31)19(33)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17;1-2-17(33)31-5-6-32(15(10-31)20(34)29-11-21(23,24)25)16-3-4-26-19(30-16)14-9-28-18-13(14)7-12(22)8-27-18/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3,(H,29,30)(H,31,35);3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,27,28)(H,29,33);3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,27,28)(H,29,34)/t17-;2*15-/m000/s1
• InChIKey: NTVDBNLHUJXUOP-KCSFMBBRSA-N
• XLogP: 9.56
• TPSA: 339.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.73
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 159883446) is butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.CCCCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.CCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is NTVDBNLHUJXUOP-KCSFMBBRSA-N. The full InChI is InChI=1S/C23H25ClF3N7O3.C21H21ClF3N7O3.C21H21ClF3N7O2/c1-2-3-8-37-22(36)33-6-7-34(17(12-33)21(35)31-13-23(25,26)27)18-4-5-28-20(32-18)16-11-30-19-15(16)9-14(24)10-29-19;1-2-35-20(34)31-5-6-32(15(10-31)19(33)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17;1-2-17(33)31-5-6-32(15(10-31)20(34)29-11-21(23,24)25)16-3-4-26-19(30-16)14-9-28-18-13(14)7-12(22)8-27-18/h4-5,9-11,17H,2-3,6-8,12-13H2,1H3,(H,29,30)(H,31,35);3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,27,28)(H,29,33);3-4,7-9,15H,2,5-6,10-11H2,1H3,(H,27,28)(H,29,34)/t17-;2*15-/m000/s1.

What are the key properties of butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?

butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 1547.73 g/mol, XLogP of 9.56, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-propanoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;ethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159883446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).