3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

C26H32F2N8O2S — CID 177337335

About 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 177337335) has the molecular formula C26H32F2N8O2S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 177337335
• Molecular Formula: C26H32F2N8O2S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: O=C(CCC1CCN(Cc2cccc(OC(F)F)c2)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C26H32F2N8O2S/c27-24(28)38-21-4-1-3-19(15-21)16-35-12-8-18(9-13-35)6-7-23(37)31-26-34-33-25(39-26)30-20-10-14-36(17-20)22-5-2-11-29-32-22/h1-5,11,15,18,20,24H,6-10,12-14,16-17H2,(H,30,33)(H,31,34,37)/t20-/m1/s1
• InChIKey: ODIKMUIAYLUABN-HXUWFJFHSA-N
• XLogP: 4.25
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (CID 177337335) is 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

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

The canonical SMILES for 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCC1CCN(Cc2cccc(OC(F)F)c2)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

What is the InChIKey of 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is ODIKMUIAYLUABN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F2N8O2S/c27-24(28)38-21-4-1-3-19(15-21)16-35-12-8-18(9-13-35)6-7-23(37)31-26-34-33-25(39-26)30-20-10-14-36(17-20)22-5-2-11-29-32-22/h1-5,11,15,18,20,24H,6-10,12-14,16-17H2,(H,30,33)(H,31,34,37)/t20-/m1/s1.

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

3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 558.66 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 177337335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).