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

C24H27F3N8O2S — CID 177337298

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

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 177337298) has the molecular formula C24H27F3N8O2S and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 177337298
• Molecular Formula: C24H27F3N8O2S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide
• SMILES: O=C(C[C@@H]1CCN(Cc2cccc(OC(F)(F)F)c2)C1)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
• InChI: InChI=1S/C24H27F3N8O2S/c25-24(26,27)37-19-4-1-3-16(11-19)13-34-9-6-17(14-34)12-21(36)30-23-33-32-22(38-23)29-18-7-10-35(15-18)20-5-2-8-28-31-20/h1-5,8,11,17-18H,6-7,9-10,12-15H2,(H,29,32)(H,30,33,36)/t17-,18+/m0/s1
• InChIKey: MGIJFMDHOKIFFB-ZWKOTPCHSA-N
• XLogP: 3.77
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.77
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-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide (CID 177337298) is N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-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-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide is O=C(C[C@@H]1CCN(Cc2cccc(OC(F)(F)F)c2)C1)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-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide?

The InChIKey is MGIJFMDHOKIFFB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27F3N8O2S/c25-24(26,27)37-19-4-1-3-16(11-19)13-34-9-6-17(14-34)12-21(36)30-23-33-32-22(38-23)29-18-7-10-35(15-18)20-5-2-8-28-31-20/h1-5,8,11,17-18H,6-7,9-10,12-15H2,(H,29,32)(H,30,33,36)/t17-,18+/m0/s1.

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

N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 548.60 g/mol, XLogP of 3.77, 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-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 177337298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).