(2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate

C34H30ClF5N8O5 — CID 154943181

About (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate (PubChem CID 154943181) has the molecular formula C34H30ClF5N8O5 and a molecular weight of 761.11 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
• PubChem CID: 154943181
• Molecular Formula: C34H30ClF5N8O5
• Molecular Weight: 761.11 g/mol
• Exact Mass: 760.19
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
• SMILES: N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCC(C(=O)OC(=O)C(F)(F)F)C6)CC5)c(Cl)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C34H30ClF5N8O5/c35-24-17-21(44-29-30-43-18-25(48(30)9-7-42-29)23-3-4-26(52-16-6-41)28(37)27(23)36)1-2-22(24)31(49)47-14-12-45(13-15-47)10-11-46-8-5-20(19-46)32(50)53-33(51)34(38,39)40/h1-4,7,9,17-18,20H,5,8,10-16,19H2,(H,42,44)
• InChIKey: UQEYMOUKNDZBCZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 145.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.11
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate (CID 154943181) is (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate is N#CCOc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(CCN6CCC(C(=O)OC(=O)C(F)(F)F)C6)CC5)c(Cl)c4)nccn23)c(F)c1F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?

The InChIKey is UQEYMOUKNDZBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF5N8O5/c35-24-17-21(44-29-30-43-18-25(48(30)9-7-42-29)23-3-4-26(52-16-6-41)28(37)27(23)36)1-2-22(24)31(49)47-14-12-45(13-15-47)10-11-46-8-5-20(19-46)32(50)53-33(51)34(38,39)40/h1-4,7,9,17-18,20H,5,8,10-16,19H2,(H,42,44).

What are the key properties of (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate?

(2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 761.11 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 154943181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).