(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C94H77BrClF7N20O9 — CID 159288789

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159288789) has the molecular formula C94H77BrClF7N20O9 and a molecular weight of 1879.12 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 159288789
• Molecular Formula: C94H77BrClF7N20O9
• Molecular Weight: 1879.12 g/mol
• Exact Mass: 1876.49
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccc4cccnn34)cc12
• InChI: InChI=1S/C36H29ClF2N6O3.C30H25F4N7O3.C28H23BrFN7O3/c1-20-12-33-40-15-23(16-45(33)42-20)22-10-11-31-27(13-22)28(21(2)46)18-43(31)19-34(47)44-17-24(38)14-32(44)36(48)41-30-9-5-7-26(35(30)39)25-6-3-4-8-29(25)37;1-16-8-27-35-11-19(12-41(27)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-26-5-3-4-25(36-26)30(32,33)34;1-16(38)27-20-12-17(21-10-8-19-4-3-11-31-37(19)21)7-9-22(20)36(34-27)15-26(39)35-14-18(30)13-23(35)28(40)33-25-6-2-5-24(29)32-25/h3-13,15-16,18,24,32H,14,17,19H2,1-2H3,(H,41,48);3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44);2-12,18,23H,13-15H2,1H3,(H,32,33,40)/t24-,32+;20-,24+;18-,23+/m111/s1
• InChIKey: KZVRAWJRPBQUHB-KYKFPZCFSA-N
• XLogP: 16.04
• TPSA: 330.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.12
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 159288789) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3ccc4cccnn34)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is KZVRAWJRPBQUHB-KYKFPZCFSA-N. The full InChI is InChI=1S/C36H29ClF2N6O3.C30H25F4N7O3.C28H23BrFN7O3/c1-20-12-33-40-15-23(16-45(33)42-20)22-10-11-31-27(13-22)28(21(2)46)18-43(31)19-34(47)44-17-24(38)14-32(44)36(48)41-30-9-5-7-26(35(30)39)25-6-3-4-8-29(25)37;1-16-8-27-35-11-19(12-41(27)38-16)18-6-7-23-21(9-18)22(17(2)42)14-39(23)15-28(43)40-13-20(31)10-24(40)29(44)37-26-5-3-4-25(36-26)30(32,33)34;1-16(38)27-20-12-17(21-10-8-19-4-3-11-31-37(19)21)7-9-22(20)36(34-27)15-26(39)35-14-18(30)13-23(35)28(40)33-25-6-2-5-24(29)32-25/h3-13,15-16,18,24,32H,14,17,19H2,1-2H3,(H,41,48);3-9,11-12,14,20,24H,10,13,15H2,1-2H3,(H,36,37,44);2-12,18,23H,13-15H2,1H3,(H,32,33,40)/t24-,32+;20-,24+;18-,23+/m111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1879.12 g/mol, XLogP of 16.04, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-pyrrolo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159288789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).