N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide

C28H27N7O3S — CID 153459300

About N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide

N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide (PubChem CID 153459300) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
• PubChem CID: 153459300
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
• SMILES: C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C56CCC(NC(C)=O)(CC5)CO6)s4)cn3)ccc2c1
• InChI: InChI=1S/C28H27N7O3S/c1-3-18-10-20-4-5-24(35(20)30-12-18)23-11-22(31-19-14-37-15-19)21(13-29-23)25-33-34-26(39-25)28-8-6-27(7-9-28,16-38-28)32-17(2)36/h1,4-5,10-13,19H,6-9,14-16H2,2H3,(H,29,31)(H,32,36)
• InChIKey: OUYXJPBTXROTOV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The IUPAC name of N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide (CID 153459300) is N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide.

What is the SMILES notation for N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The canonical SMILES for N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide is C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C56CCC(NC(C)=O)(CC5)CO6)s4)cn3)ccc2c1.

What is the InChIKey of N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The InChIKey is OUYXJPBTXROTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-3-18-10-20-4-5-24(35(20)30-12-18)23-11-22(31-19-14-37-15-19)21(13-29-23)25-33-34-26(39-25)28-8-6-27(7-9-28,16-38-28)32-17(2)36/h1,4-5,10-13,19H,6-9,14-16H2,2H3,(H,29,31)(H,32,36).

What are the key properties of N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide has a molecular weight of 541.64 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide is sourced from PubChem (CID 153459300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).