(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

C34H30FN7O3 — CID 118323526

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 118323526) has the molecular formula C34H30FN7O3 and a molecular weight of 603.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 118323526
• Molecular Formula: C34H30FN7O3
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.24
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C34H30FN7O3/c1-21(43)27-18-40(30-9-8-22(13-26(27)30)23-10-12-37-38-15-23)20-33(44)42-17-25(35)14-31(42)34(45)39-29-6-4-5-24-16-41(19-28(24)29)32-7-2-3-11-36-32/h2-13,15,18,25,31H,14,16-17,19-20H2,1H3,(H,39,45)/t25-,31+/m1/s1
• InChIKey: RKUCOGVAXNDWRC-NJHZRGNWSA-N
• XLogP: 4.79
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide (CID 118323526) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2CN(c2ccccn2)C3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is RKUCOGVAXNDWRC-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H30FN7O3/c1-21(43)27-18-40(30-9-8-22(13-26(27)30)23-10-12-37-38-15-23)20-33(44)42-17-25(35)14-31(42)34(45)39-29-6-4-5-24-16-41(19-28(24)29)32-7-2-3-11-36-32/h2-13,15,18,25,31H,14,16-17,19-20H2,1H3,(H,39,45)/t25-,31+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 603.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-fluoro-N-(2-pyridin-2-yl-1,3-dihydroisoindol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).