2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen

C22H28F2N6O4S — CID 172589644

About 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen

2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen (PubChem CID 172589644) has the molecular formula C22H28F2N6O4S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen
• PubChem CID: 172589644
• Molecular Formula: C22H28F2N6O4S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen
• SMILES: CC.COC(C(=O)Nc1nnc(O[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)F)c1.[H][H]
• InChI: InChI=1S/C20H20F2N6O4S.C2H6.H2/c1-30-16(12-4-2-5-13(10-12)31-18(21)22)17(29)24-19-26-27-20(33-19)32-14-7-9-28(11-14)15-6-3-8-23-25-15;1-2;/h2-6,8,10,14,16,18H,7,9,11H2,1H3,(H,24,26,29);1-2H3;1H/t14-,16?;;/m1../s1
• InChIKey: ZJKVTAWRNAJDTK-NBGRLMHLSA-N
• XLogP: 4.19
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen?

The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen (CID 172589644) is 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen.

What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen?

The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen is CC.COC(C(=O)Nc1nnc(O[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(OC(F)F)c1.[H][H].

What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen?

The InChIKey is ZJKVTAWRNAJDTK-NBGRLMHLSA-N. The full InChI is InChI=1S/C20H20F2N6O4S.C2H6.H2/c1-30-16(12-4-2-5-13(10-12)31-18(21)22)17(29)24-19-26-27-20(33-19)32-14-7-9-28(11-14)15-6-3-8-23-25-15;1-2;/h2-6,8,10,14,16,18H,7,9,11H2,1H3,(H,24,26,29);1-2H3;1H/t14-,16?;;/m1../s1.

What are the key properties of 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen?

2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen has a molecular weight of 510.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[5-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]oxy-1,3,4-thiadiazol-2-yl]acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 172589644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).