(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one

C23H24F3N5O3S — CID 162131991

About (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one

(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 162131991) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one
• PubChem CID: 162131991
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one
• SMILES: CCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C23H24F3N5O3S/c1-2-33-22(16-5-3-6-17(12-16)34-23(24,25)26)18(32)13-21-30-29-20(35-21)11-15-8-10-31(14-15)19-7-4-9-27-28-19/h3-7,9,12,15,22H,2,8,10-11,13-14H2,1H3/t15-,22-/m0/s1
• InChIKey: UJJQSNDUPOQYTA-NYHFZMIOSA-N
• XLogP: 4.19
• TPSA: 90.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one?

The IUPAC name of (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one (CID 162131991) is (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one.

What is the SMILES notation for (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one?

The canonical SMILES for (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one is CCO[C@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one?

The InChIKey is UJJQSNDUPOQYTA-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-2-33-22(16-5-3-6-17(12-16)34-23(24,25)26)18(32)13-21-30-29-20(35-21)11-15-8-10-31(14-15)19-7-4-9-27-28-19/h3-7,9,12,15,22H,2,8,10-11,13-14H2,1H3/t15-,22-/m0/s1.

What are the key properties of (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one?

(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 507.54 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 162131991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).