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

C25H29F3N8O2S — CID 177337383

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

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 177337383) has the molecular formula C25H29F3N8O2S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 177337383
• Molecular Formula: C25H29F3N8O2S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
• SMILES: O=C(CC1CCN(Cc2ccccc2OC(F)(F)F)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C25H29F3N8O2S/c26-25(27,28)38-20-5-2-1-4-18(20)15-35-11-7-17(8-12-35)14-22(37)31-24-34-33-23(39-24)30-19-9-13-36(16-19)21-6-3-10-29-32-21/h1-6,10,17,19H,7-9,11-16H2,(H,30,33)(H,31,34,37)/t19-/m1/s1
• InChIKey: YJVMGEVYUSPRRX-LJQANCHMSA-N
• XLogP: 4.16
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide (CID 177337383) is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide is O=C(CC1CCN(Cc2ccccc2OC(F)(F)F)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.

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

The InChIKey is YJVMGEVYUSPRRX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29F3N8O2S/c26-25(27,28)38-20-5-2-1-4-18(20)15-35-11-7-17(8-12-35)14-22(37)31-24-34-33-23(39-24)30-19-9-13-36(16-19)21-6-3-10-29-32-21/h1-6,10,17,19H,7-9,11-16H2,(H,30,33)(H,31,34,37)/t19-/m1/s1.

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

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 562.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 177337383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).