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

C30H33N9O3S — CID 153459355

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

methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 153459355) has the molecular formula C30H33N9O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 153459355
• Molecular Formula: C30H33N9O3S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.24
• IUPAC Name: methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CCC(NC(C)=O)CC3)s2)C1
• InChI: InChI=1S/C30H33N9O3S/c1-17(40)35-21-5-3-20(4-6-21)28-37-38-29(43-28)24-16-32-26(27-8-7-23-11-19(13-31)15-34-39(23)27)12-25(24)36-22-9-18(10-22)14-33-30(41)42-2/h7-8,11-12,15-16,18,20-22H,3-6,9-10,14H2,1-2H3,(H,32,36)(H,33,41)(H,35,40)
• InChIKey: YWQZYKMFSCLYKI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 159.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 153459355) is methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CCC(NC(C)=O)CC3)s2)C1.

What is the InChIKey of methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is YWQZYKMFSCLYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-17(40)35-21-5-3-20(4-6-21)28-37-38-29(43-28)24-16-32-26(27-8-7-23-11-19(13-31)15-34-39(23)27)12-25(24)36-22-9-18(10-22)14-33-30(41)42-2/h7-8,11-12,15-16,18,20-22H,3-6,9-10,14H2,1-2H3,(H,32,36)(H,33,41)(H,35,40).

What are the key properties of methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 599.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 153459355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).