ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate

C21H22FN7O3S — CID 118498140

About ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 118498140) has the molecular formula C21H22FN7O3S and a molecular weight of 471.52 g/mol. Its IUPAC name is ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate
• PubChem CID: 118498140
• Molecular Formula: C21H22FN7O3S
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.15
• IUPAC Name: ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate
• SMILES: CCOC(=O)Cc1nnc(N(C=O)c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
• InChI: InChI=1S/C21H22FN7O3S/c1-2-32-18(31)11-17-27-28-20(33-17)29(13-30)16-7-6-15(25-26-16)24-12-21(8-4-9-21)19-14(22)5-3-10-23-19/h3,5-7,10,13H,2,4,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: ZDUHWKBGSXJDLD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate (CID 118498140) is ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(N(C=O)c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.

What is the InChIKey of ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate?

The InChIKey is ZDUHWKBGSXJDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3S/c1-2-32-18(31)11-17-27-28-20(33-17)29(13-30)16-7-6-15(25-26-16)24-12-21(8-4-9-21)19-14(22)5-3-10-23-19/h3,5-7,10,13H,2,4,8-9,11-12H2,1H3,(H,24,25).

What are the key properties of ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate?

ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 471.52 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-formylamino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 118498140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).