tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

C20H25N7O3 — CID 118466959

About tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 118466959) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
• PubChem CID: 118466959
• Molecular Formula: C20H25N7O3
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.20
• IUPAC Name: tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Nc2cc(C3CCN(C(=O)OC(C)(C)C)C3)cn3ncnc23)nn1
• InChI: InChI=1S/C20H25N7O3/c1-20(2,3)30-19(28)26-8-7-13(10-26)14-9-15(18-21-12-22-27(18)11-14)23-16-5-6-17(29-4)25-24-16/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,23,24)
• InChIKey: DIIKJQDQWMXHQR-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (CID 118466959) is tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is COc1ccc(Nc2cc(C3CCN(C(=O)OC(C)(C)C)C3)cn3ncnc23)nn1.

What is the InChIKey of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?

The InChIKey is DIIKJQDQWMXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-20(2,3)30-19(28)26-8-7-13(10-26)14-9-15(18-21-12-22-27(18)11-14)23-16-5-6-17(29-4)25-24-16/h5-6,9,11-13H,7-8,10H2,1-4H3,(H,23,24).

What are the key properties of tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118466959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).