N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide

C28H28N8O3S — CID 146441439

About N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide (PubChem CID 146441439) has the molecular formula C28H28N8O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 146441439
• Molecular Formula: C28H28N8O3S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(C)(O)C(=O)NC12CCC(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4NC4COC4)s3)(C1)C2
• InChI: InChI=1S/C28H28N8O3S/c1-26(2,38)24(37)33-28-6-5-27(14-28,15-28)25-35-34-23(40-25)19-11-30-21(8-20(19)32-17-12-39-13-17)22-4-3-18-7-16(9-29)10-31-36(18)22/h3-4,7-8,10-11,17,38H,5-6,12-15H2,1-2H3,(H,30,32)(H,33,37)
• InChIKey: NCZGQIMZLKXIHF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide (CID 146441439) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NC12CCC(c3nnc(-c4cnc(-c5ccc6cc(C#N)cnn56)cc4NC4COC4)s3)(C1)C2.

What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is NCZGQIMZLKXIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3S/c1-26(2,38)24(37)33-28-6-5-27(14-28,15-28)25-35-34-23(40-25)19-11-30-21(8-20(19)32-17-12-39-13-17)22-4-3-18-7-16(9-29)10-31-36(18)22/h3-4,7-8,10-11,17,38H,5-6,12-15H2,1-2H3,(H,30,32)(H,33,37).

What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide?

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 556.65 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 146441439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).