(1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one

C21H22FN5O2S — CID 159859359

About (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one

(1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one (PubChem CID 159859359) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
• PubChem CID: 159859359
• Molecular Formula: C21H22FN5O2S
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.15
• IUPAC Name: (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one
• SMILES: CO[C@@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN5O2S/c1-29-21(15-4-6-16(22)7-5-15)17(28)12-20-26-25-19(30-20)11-14-8-10-27(13-14)18-3-2-9-23-24-18/h2-7,9,14,21H,8,10-13H2,1H3/t14-,21+/m0/s1
• InChIKey: DLLIWMACSRZSLW-LHSJRXKWSA-N
• XLogP: 3.04
• TPSA: 81.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one (CID 159859359) is (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one.

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

The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one is CO[C@@H](C(=O)Cc1nnc(C[C@@H]2CCN(c3cccnn3)C2)s1)c1ccc(F)cc1.

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

The InChIKey is DLLIWMACSRZSLW-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-29-21(15-4-6-16(22)7-5-15)17(28)12-20-26-25-19(30-20)11-14-8-10-27(13-14)18-3-2-9-23-24-18/h2-7,9,14,21H,8,10-13H2,1H3/t14-,21+/m0/s1.

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

(1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one has a molecular weight of 427.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-fluorophenyl)-1-methoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one is sourced from PubChem (CID 159859359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).