(2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H24F3N7O4S — CID 118898292

About (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118898292) has the molecular formula C26H24F3N7O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 118898292
• Molecular Formula: C26H24F3N7O4S
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.16
• IUPAC Name: (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccn3)s2)nn1
• InChI: InChI=1S/C26H24F3N7O4S/c27-26(28,29)40-18-8-5-6-16(14-18)15-21(37)31-20-12-11-17(33-34-20)7-1-2-10-22-35-36-25(41-22)32-24(39)23(38)19-9-3-4-13-30-19/h3-6,8-9,11-14,23,38H,1-2,7,10,15H2,(H,31,34,37)(H,32,36,39)/t23-/m0/s1
• InChIKey: FAMDBOFKTNPRDJ-QHCPKHFHSA-N
• XLogP: 4.04
• TPSA: 152.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118898292) is (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccn3)s2)nn1.

What is the InChIKey of (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is FAMDBOFKTNPRDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24F3N7O4S/c27-26(28,29)40-18-8-5-6-16(14-18)15-21(37)31-20-12-11-17(33-34-20)7-1-2-10-22-35-36-25(41-22)32-24(39)23(38)19-9-3-4-13-30-19/h3-6,8-9,11-14,23,38H,1-2,7,10,15H2,(H,31,34,37)(H,32,36,39)/t23-/m0/s1.

What are the key properties of (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

(2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 587.58 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-pyridin-2-yl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118898292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).