2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C26H30F2N8O2S — CID 177337321

About 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 177337321) has the molecular formula C26H30F2N8O2S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 177337321
• Molecular Formula: C26H30F2N8O2S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CC1CC2(C1)CN(Cc1cccc(OC(F)F)c1)C2)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C26H30F2N8O2S/c27-23(28)38-20-4-1-3-17(9-20)13-35-15-26(16-35)11-18(12-26)10-22(37)31-25-34-33-24(39-25)30-19-6-8-36(14-19)21-5-2-7-29-32-21/h1-5,7,9,18-19,23H,6,8,10-16H2,(H,30,33)(H,31,34,37)/t19-/m1/s1
• InChIKey: QIVKXSZJUNPJHH-LJQANCHMSA-N
• XLogP: 3.86
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 177337321) is 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is O=C(CC1CC2(C1)CN(Cc1cccc(OC(F)F)c1)C2)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

What is the InChIKey of 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is QIVKXSZJUNPJHH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30F2N8O2S/c27-23(28)38-20-4-1-3-17(9-20)13-35-15-26(16-35)11-18(12-26)10-22(37)31-25-34-33-24(39-25)30-19-6-8-36(14-19)21-5-2-7-29-32-21/h1-5,7,9,18-19,23H,6,8,10-16H2,(H,30,33)(H,31,34,37)/t19-/m1/s1.

What are the key properties of 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 556.64 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(difluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 177337321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).