(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

C29H23ClFN7O3S — CID 118323715

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323715) has the molecular formula C29H23ClFN7O3S and a molecular weight of 604.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118323715
• Molecular Formula: C29H23ClFN7O3S
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.13
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C29H23ClFN7O3S/c1-16(39)22-14-37(24-7-6-17(10-21(22)24)18-8-9-32-33-12-18)15-26(40)38-13-19(31)11-25(38)28(41)35-29-34-27(36-42-29)20-4-2-3-5-23(20)30/h2-10,12,14,19,25H,11,13,15H2,1H3,(H,34,35,36,41)/t19-,25+/m1/s1
• InChIKey: YTVVKXFKGQTQKH-CLOONOSVSA-N
• XLogP: 5.05
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (CID 118323715) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-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-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(-c3ccccc3Cl)ns2)c2ccc(-c3ccnnc3)cc12.

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

The InChIKey is YTVVKXFKGQTQKH-CLOONOSVSA-N. The full InChI is InChI=1S/C29H23ClFN7O3S/c1-16(39)22-14-37(24-7-6-17(10-21(22)24)18-8-9-32-33-12-18)15-26(40)38-13-19(31)11-25(38)28(41)35-29-34-27(36-42-29)20-4-2-3-5-23(20)30/h2-10,12,14,19,25H,11,13,15H2,1H3,(H,34,35,36,41)/t19-,25+/m1/s1.

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 604.07 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).