(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide

C31H30FN5O4 — CID 118323609

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323609) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118323609
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(C)(C)C3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C31H30FN5O4/c1-18(38)25-16-36(26-7-5-19(10-24(25)26)21-8-9-33-34-14-21)17-29(39)37-15-22(32)11-27(37)30(40)35-23-6-4-20-13-31(2,3)41-28(20)12-23/h4-10,12,14,16,22,27H,11,13,15,17H2,1-3H3,(H,35,40)/t22-,27+/m1/s1
• InChIKey: OHBNTBGQKUZLAO-AMGIVPHBSA-N
• XLogP: 4.59
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide (CID 118323609) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(C)(C)C3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is OHBNTBGQKUZLAO-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-18(38)25-16-36(26-7-5-19(10-24(25)26)21-8-9-33-34-14-21)17-29(39)37-15-22(32)11-27(37)30(40)35-23-6-4-20-13-31(2,3)41-28(20)12-23/h4-10,12,14,16,22,27H,11,13,15,17H2,1-3H3,(H,35,40)/t22-,27+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).