N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide

C30H33N9O2S — CID 146441416

About N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide

N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide (PubChem CID 146441416) has the molecular formula C30H33N9O2S and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide
• PubChem CID: 146441416
• Molecular Formula: C30H33N9O2S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide
• SMILES: CC(=O)NC1CCC2(CC1)CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCOCC3)s1)C2
• InChI: InChI=1S/C30H33N9O2S/c1-19(40)34-21-4-8-30(9-5-21)17-38(18-30)29-37-36-28(42-29)24-16-32-26(13-25(24)35-22-6-10-41-11-7-22)27-3-2-23-12-20(14-31)15-33-39(23)27/h2-3,12-13,15-16,21-22H,4-11,17-18H2,1H3,(H,32,35)(H,34,40)
• InChIKey: JZLWSQGGEHPEED-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 133.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide?

The IUPAC name of N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide (CID 146441416) is N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide.

What is the SMILES notation for N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide?

The canonical SMILES for N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide is CC(=O)NC1CCC2(CC1)CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCOCC3)s1)C2.

What is the InChIKey of N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide?

The InChIKey is JZLWSQGGEHPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2S/c1-19(40)34-21-4-8-30(9-5-21)17-38(18-30)29-37-36-28(42-29)24-16-32-26(13-25(24)35-22-6-10-41-11-7-22)27-3-2-23-12-20(14-31)15-33-39(23)27/h2-3,12-13,15-16,21-22H,4-11,17-18H2,1H3,(H,32,35)(H,34,40).

What are the key properties of N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide?

N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide has a molecular weight of 583.72 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide is sourced from PubChem (CID 146441416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).