[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid

C30H33N9O3S — CID 156514358

About [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid

[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 156514358) has the molecular formula C30H33N9O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid
• PubChem CID: 156514358
• Molecular Formula: C30H33N9O3S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.24
• IUPAC Name: [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid
• SMILES: CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(NC(=O)O)CC3)s2)CC1
• InChI: InChI=1S/C30H33N9O3S/c1-17(40)34-20-4-2-19(3-5-20)28-37-38-29(43-28)24-16-32-26(27-11-10-23-12-18(14-31)15-33-39(23)27)13-25(24)35-21-6-8-22(9-7-21)36-30(41)42/h10-13,15-16,19-22,36H,2-9H2,1H3,(H,32,35)(H,34,40)(H,41,42)
• InChIKey: GOEBPWKIXRCYCY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 170.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid?

The IUPAC name of [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid (CID 156514358) is [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(NC(=O)O)CC3)s2)CC1.

What is the InChIKey of [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid?

The InChIKey is GOEBPWKIXRCYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-17(40)34-20-4-2-19(3-5-20)28-37-38-29(43-28)24-16-32-26(27-11-10-23-12-18(14-31)15-33-39(23)27)13-25(24)35-21-6-8-22(9-7-21)36-30(41)42/h10-13,15-16,19-22,36H,2-9H2,1H3,(H,32,35)(H,34,40)(H,41,42).

What are the key properties of [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid?

[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 599.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 156514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).