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

C24H28F3N9O2S — CID 177337442

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

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 177337442) has the molecular formula C24H28F3N9O2S and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
• PubChem CID: 177337442
• Molecular Formula: C24H28F3N9O2S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C24H28F3N9O2S/c25-24(26,27)38-19-4-1-3-17(13-19)14-34-9-11-35(12-10-34)16-21(37)30-23-33-32-22(39-23)29-18-6-8-36(15-18)20-5-2-7-28-31-20/h1-5,7,13,18H,6,8-12,14-16H2,(H,29,32)(H,30,33,37)/t18-/m1/s1
• InChIKey: ULGGPRVJVZZDJX-GOSISDBHSA-N
• XLogP: 2.67
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide (CID 177337442) is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-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-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2cccc(OC(F)(F)F)c2)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-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?

The InChIKey is ULGGPRVJVZZDJX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28F3N9O2S/c25-24(26,27)38-19-4-1-3-17(13-19)14-34-9-11-35(12-10-34)16-21(37)30-23-33-32-22(39-23)29-18-6-8-36(15-18)20-5-2-7-28-31-20/h1-5,7,13,18H,6,8-12,14-16H2,(H,29,32)(H,30,33,37)/t18-/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-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide?

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 563.61 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 177337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).