N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide

C30H29F3N10O3S — CID 155528586

About N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide

N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide (PubChem CID 155528586) has the molecular formula C30H29F3N10O3S and a molecular weight of 666.69 g/mol. Its IUPAC name is N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide
• PubChem CID: 155528586
• Molecular Formula: C30H29F3N10O3S
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.21
• IUPAC Name: N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide
• SMILES: O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C30H29F3N10O3S/c31-30(32,33)46-24-12-8-20(9-13-24)18-43-19-23(38-42-43)11-15-26(44)35-25-14-10-21(37-39-25)5-1-2-7-28-40-41-29(47-28)36-27(45)17-22-6-3-4-16-34-22/h3-4,6,8-10,12-14,16,19H,1-2,5,7,11,15,17-18H2,(H,35,39,44)(H,36,41,45)
• InChIKey: NRUFGXNJFOYGEN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 162.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide?

The IUPAC name of N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide (CID 155528586) is N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide.

What is the SMILES notation for N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide?

The canonical SMILES for N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide is O=C(CCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.

What is the InChIKey of N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide?

The InChIKey is NRUFGXNJFOYGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N10O3S/c31-30(32,33)46-24-12-8-20(9-13-24)18-43-19-23(38-42-43)11-15-26(44)35-25-14-10-21(37-39-25)5-1-2-7-28-40-41-29(47-28)36-27(45)17-22-6-3-4-16-34-22/h3-4,6,8-10,12-14,16,19H,1-2,5,7,11,15,17-18H2,(H,35,39,44)(H,36,41,45).

What are the key properties of N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide?

N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide has a molecular weight of 666.69 g/mol, XLogP of 4.58, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 155528586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).