methyl N-[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

C31H35N9O3S — CID 166499499

About methyl N-[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

methyl N-[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 166499499) has the molecular formula C31H35N9O3S and a molecular weight of 613.75 g/mol. Its IUPAC name is methyl N-[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: methyl N-[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: 166499499
• Molecular Formula: C31H35N9O3S
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.26
• IUPAC Name: methyl N-[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: COC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CCC(NC(C)=O)CC3)s2)CC1
• InChI: InChI=1S/C31H35N9O3S/c1-18(41)35-21-5-3-20(4-6-21)29-38-39-30(44-29)25-17-33-27(28-12-11-24-13-19(15-32)16-34-40(24)28)14-26(25)36-22-7-9-23(10-8-22)37-31(42)43-2/h11-14,16-17,20-23H,3-10H2,1-2H3,(H,33,36)(H,35,41)(H,37,42)
• InChIKey: ODKGBUXYSBIZLG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 159.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[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 methyl N-[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 166499499) is methyl N-[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 methyl N-[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 methyl N-[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 COC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CCC(NC(C)=O)CC3)s2)CC1.

What is the InChIKey of methyl N-[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 ODKGBUXYSBIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O3S/c1-18(41)35-21-5-3-20(4-6-21)29-38-39-30(44-29)25-17-33-27(28-12-11-24-13-19(15-32)16-34-40(24)28)14-26(25)36-22-7-9-23(10-8-22)37-31(42)43-2/h11-14,16-17,20-23H,3-10H2,1-2H3,(H,33,36)(H,35,41)(H,37,42).

What are the key properties of methyl N-[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?

methyl N-[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 613.75 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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 166499499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).