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

C30H33N9O3S — CID 146441607

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] carbamate

[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl] carbamate (PubChem CID 146441607) 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] carbamate.

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] carbamate
• PubChem CID: 146441607
• 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] carbamate
• SMILES: CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(OC(N)=O)CC3)s2)CC1
• InChI: InChI=1S/C30H33N9O3S/c1-17(40)35-20-4-2-19(3-5-20)28-37-38-29(43-28)24-16-33-26(27-11-8-22-12-18(14-31)15-34-39(22)27)13-25(24)36-21-6-9-23(10-7-21)42-30(32)41/h8,11-13,15-16,19-21,23H,2-7,9-10H2,1H3,(H2,32,41)(H,33,36)(H,35,40)
• InChIKey: SXSYHIDLYWSNHS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 173.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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] carbamate?

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] carbamate (CID 146441607) 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] carbamate.

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] carbamate?

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] carbamate is CC(=O)NC1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCC(OC(N)=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] carbamate?

The InChIKey is SXSYHIDLYWSNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-17(40)35-20-4-2-19(3-5-20)28-37-38-29(43-28)24-16-33-26(27-11-8-22-12-18(14-31)15-34-39(22)27)13-25(24)36-21-6-9-23(10-7-21)42-30(32)41/h8,11-13,15-16,19-21,23H,2-7,9-10H2,1H3,(H2,32,41)(H,33,36)(H,35,40).

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] carbamate?

[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl] carbamate has a molecular weight of 599.72 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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] carbamate is sourced from PubChem (CID 146441607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).