2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate

C37H28Cl4F2N8O5 — CID 126623779

About 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate

2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate (PubChem CID 126623779) has the molecular formula C37H28Cl4F2N8O5 and a molecular weight of 844.49 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate
• PubChem CID: 126623779
• Molecular Formula: C37H28Cl4F2N8O5
• Molecular Weight: 844.49 g/mol
• Exact Mass: 842.09
• IUPAC Name: 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncn(C(=O)OCC(Cl)(Cl)Cl)c4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C37H28Cl4F2N8O5/c1-18(52)33-25-10-20(21-12-44-19(2)45-13-21)6-9-28(25)51(48-33)15-30(53)49-14-22(42)11-29(49)35(54)47-26-5-3-4-24(32(26)43)23-7-8-27-34(31(23)38)50(17-46-27)36(55)56-16-37(39,40)41/h3-10,12-13,17,22,29H,11,14-16H2,1-2H3,(H,47,54)/t22-,29+/m1/s1
• InChIKey: RYNCIGODBFUQQM-MNNSJKJDSA-N
• XLogP: 7.75
• TPSA: 154.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.49
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate (CID 126623779) is 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4ncn(C(=O)OCC(Cl)(Cl)Cl)c4c3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate?

The InChIKey is RYNCIGODBFUQQM-MNNSJKJDSA-N. The full InChI is InChI=1S/C37H28Cl4F2N8O5/c1-18(52)33-25-10-20(21-12-44-19(2)45-13-21)6-9-28(25)51(48-33)15-30(53)49-14-22(42)11-29(49)35(54)47-26-5-3-4-24(32(26)43)23-7-8-27-34(31(23)38)50(17-46-27)36(55)56-16-37(39,40)41/h3-10,12-13,17,22,29H,11,14-16H2,1-2H3,(H,47,54)/t22-,29+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate?

2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate has a molecular weight of 844.49 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate is sourced from PubChem (CID 126623779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).