Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate

C₁₉H₂₁FN₆O₅ — CID 90328771

About Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate

Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate (PubChem CID 90328771) has the molecular formula C₁₉H₂₁FN₆O₅ and a molecular weight of 432.41 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate
• PubChem CID: 90328771
• Molecular Formula: C₁₉H₂₁FN₆O₅
• Molecular Weight: 432.41 g/mol
• Exact Mass: 432.16
• IUPAC Name: tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(O)[C@H]1OCCN(c2nn(-c3cnnc(C#N)c3)cc2F)C1=O
• InChI: InChI=1S/C19H21FN6O5/c1-18(2,3)31-17(28)19(4,29)14-16(27)25(5-6-30-14)15-13(20)10-26(24-15)12-7-11(8-21)23-22-9-12/h7,9-10,14,29H,5-6H2,1-4H3/t14-,19?/m0/s1
• InChIKey: QHEGVIHJQFSEEC-KTQQKIMGSA-N
• XLogP: 0.50
• TPSA: 143.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.41
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate?

The IUPAC name of Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate (CID 90328771) is tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate.

What is the SMILES notation for Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate?

The canonical SMILES for Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate is CC(C)(C)OC(=O)C(C)(O)[C@H]1OCCN(c2nn(-c3cnnc(C#N)c3)cc2F)C1=O.

What is the InChIKey of Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate?

The InChIKey is QHEGVIHJQFSEEC-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H21FN6O5/c1-18(2,3)31-17(28)19(4,29)14-16(27)25(5-6-30-14)15-13(20)10-26(24-15)12-7-11(8-21)23-22-9-12/h7,9-10,14,29H,5-6H2,1-4H3/t14-,19?/m0/s1.

What are the key properties of Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate?

Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate has a molecular weight of 432.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[(2R)-4-[1-(6-cyanopyridazin-4-yl)-4-fluoropyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanoate is sourced from PubChem (CID 90328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90328771 — identifiers, structure, computed properties (public domain)

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