N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

C26H28N8OS — CID 146441323

About N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (PubChem CID 146441323) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
• PubChem CID: 146441323
• Molecular Formula: C26H28N8OS
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1
• InChI: InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35)
• InChIKey: SINWNQNTNAGUJM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 120.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide (CID 146441323) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide.

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

The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1.

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

The InChIKey is SINWNQNTNAGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35).

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

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 500.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 146441323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).