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

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

N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 134302404) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name	N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID	134302404
Molecular Formula	C26H28F3N7O4S
Molecular Weight	591.62 g/mol
Exact Mass	591.19
IUPAC Name	N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILES	C[C@H]1CC(=O)N(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1
InChI	InChI=1S/C26H28F3N7O4S/c1-16-11-24(39)36(14-16)15-22(38)31-25-35-34-23(41-25)8-3-2-6-18-9-10-20(33-32-18)30-21(37)13-17-5-4-7-19(12-17)40-26(27,28)29/h4-5,7,9-10,12,16H,2-3,6,8,11,13-15H2,1H3,(H,30,33,37)(H,31,35,38)/t16-/m0/s1
InChIKey	TVQCKQRONVSMOC-INIZCTEOSA-N
XLogP	3.78
TPSA	139.30 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 134302404) is N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is C[C@H]1CC(=O)N(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1.

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

The InChIKey is TVQCKQRONVSMOC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c1-16-11-24(39)36(14-16)15-22(38)31-25-35-34-23(41-25)8-3-2-6-18-9-10-20(33-32-18)30-21(37)13-17-5-4-7-19(12-17)40-26(27,28)29/h4-5,7,9-10,12,16H,2-3,6,8,11,13-15H2,1H3,(H,30,33,37)(H,31,35,38)/t16-/m0/s1.

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

N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 591.62 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[(4S)-4-methyl-2-oxopyrrolidin-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 134302404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).