(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide

C33H27ClF2N6O3 — CID 126643505

About (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide

(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide (PubChem CID 126643505) has the molecular formula C33H27ClF2N6O3 and a molecular weight of 629.07 g/mol. Its IUPAC name is (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
• PubChem CID: 126643505
• Molecular Formula: C33H27ClF2N6O3
• Molecular Weight: 629.07 g/mol
• Exact Mass: 628.18
• IUPAC Name: (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
• SMILES: CC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21
• InChI: InChI=1S/C33H27ClF2N6O3/c1-18-37-14-21(15-38-18)20-10-11-25-28(17-41(19(2)43)29(25)12-20)40-33(45)42-16-22(35)13-30(42)32(44)39-27-9-5-7-24(31(27)36)23-6-3-4-8-26(23)34/h3-12,14-15,17,22,30H,13,16H2,1-2H3,(H,39,44)(H,40,45)/t22-,30+/m1/s1
• InChIKey: AAYDDKMGZYLNBX-RCRUUEGKSA-N
• XLogP: 7.11
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.07
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide (CID 126643505) is (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide is CC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc21.

What is the InChIKey of (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide?

The InChIKey is AAYDDKMGZYLNBX-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H27ClF2N6O3/c1-18-37-14-21(15-38-18)20-10-11-25-28(17-41(19(2)43)29(25)12-20)40-33(45)42-16-22(35)13-30(42)32(44)39-27-9-5-7-24(31(27)36)23-6-3-4-8-26(23)34/h3-12,14-15,17,22,30H,13,16H2,1-2H3,(H,39,44)(H,40,45)/t22-,30+/m1/s1.

What are the key properties of (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide?

(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 629.07 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 126643505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).