(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine

C54H59F6N19O6S3 — CID 160849463

About (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine

(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine (PubChem CID 160849463) has the molecular formula C54H59F6N19O6S3 and a molecular weight of 1280.38 g/mol. Its IUPAC name is (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

• Compound Name: (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
• PubChem CID: 160849463
• Molecular Formula: C54H59F6N19O6S3
• Molecular Weight: 1280.38 g/mol
• Exact Mass: 1279.40
• IUPAC Name: (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
• SMILES: CCO[C@@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1.CCO[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1.Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/2C22H23F3N6O3S.C10H13N7S/c2*1-2-33-20(14-5-3-6-16(11-14)34-22(23,24)25)17(32)12-19-29-30-21(35-19)27-15-8-10-31(13-15)18-7-4-9-26-28-18;11-9-15-16-10(18-9)13-7-3-5-17(6-7)8-2-1-4-12-14-8/h2*3-7,9,11,15,20H,2,8,10,12-13H2,1H3,(H,27,30);1-2,4,7H,3,5-6H2,(H2,11,15)(H,13,16)/t15-,20+;15-,20-;7-/m111/s1
• InChIKey: SJBLCHHACXIHFY-ARQWHGHGSA-N
• XLogP: 8.21
• TPSA: 297.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.38
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine (CID 160849463) is (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine.

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

The canonical SMILES for (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is CCO[C@@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1.CCO[C@H](C(=O)Cc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)(F)F)c1.Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

What is the InChIKey of (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine?

The InChIKey is SJBLCHHACXIHFY-ARQWHGHGSA-N. The full InChI is InChI=1S/2C22H23F3N6O3S.C10H13N7S/c2*1-2-33-20(14-5-3-6-16(11-14)34-22(23,24)25)17(32)12-19-29-30-21(35-19)27-15-8-10-31(13-15)18-7-4-9-26-28-18;11-9-15-16-10(18-9)13-7-3-5-17(6-7)8-2-1-4-12-14-8/h2*3-7,9,11,15,20H,2,8,10,12-13H2,1H3,(H,27,30);1-2,4,7H,3,5-6H2,(H2,11,15)(H,13,16)/t15-,20+;15-,20-;7-/m111/s1.

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

(1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 1280.38 g/mol, XLogP of 8.21, 23 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;(1S)-1-ethoxy-3-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one;2-N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 160849463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).