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

C28H22ClFN8O3S — CID 146408365

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 146408365) has the molecular formula C28H22ClFN8O3S and a molecular weight of 605.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 146408365
• Molecular Formula: C28H22ClFN8O3S
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.12
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nnc(-c3ccccc3Cl)s2)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C28H22ClFN8O3S/c1-15(39)25-20-10-16(17-8-9-31-32-12-17)6-7-22(20)38(36-25)14-24(40)37-13-18(30)11-23(37)26(41)33-28-35-34-27(42-28)19-4-2-3-5-21(19)29/h2-10,12,18,23H,11,13-14H2,1H3,(H,33,35,41)/t18-,23+/m1/s1
• InChIKey: MZSLSGRTLXGYPZ-JPYJTQIMSA-N
• XLogP: 4.45
• TPSA: 135.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 146408365) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nnc(-c3ccccc3Cl)s2)c2ccc(-c3ccnnc3)cc12.

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

The InChIKey is MZSLSGRTLXGYPZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H22ClFN8O3S/c1-15(39)25-20-10-16(17-8-9-31-32-12-17)6-7-22(20)38(36-25)14-24(40)37-13-18(30)11-23(37)26(41)33-28-35-34-27(42-28)19-4-2-3-5-21(19)29/h2-10,12,18,23H,11,13-14H2,1H3,(H,33,35,41)/t18-,23+/m1/s1.

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

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 605.06 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 146408365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).