2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C70H54F13N21O13 — CID 158440595

About 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 158440595) has the molecular formula C70H54F13N21O13 and a molecular weight of 1644.31 g/mol. Its IUPAC name is 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
• PubChem CID: 158440595
• Molecular Formula: C70H54F13N21O13
• Molecular Weight: 1644.31 g/mol
• Exact Mass: 1643.40
• IUPAC Name: 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
• SMILES: CC(=O)c1cc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)on1.CC(F)Oc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(-c2ccccn2)no1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(C2CC2)no1
• InChI: InChI=1S/C19H13F3N6O3.C18H15F4N5O3.C17H14F3N5O3.C16H12F3N5O4/c20-19(21,22)11-30-18-24-8-12(9-25-18)14-4-5-17(29)28(26-14)10-13-7-16(27-31-13)15-3-1-2-6-23-15;1-11(19)30-15-4-2-12(6-23-15)9-27-16(28)5-3-14(26-27)13-7-24-17(25-8-13)29-10-18(20,21)22;18-17(19,20)9-27-16-21-6-11(7-22-16)13-3-4-15(26)25(23-13)8-12-5-14(24-28-12)10-1-2-10;1-9(25)13-4-11(28-23-13)7-24-14(26)3-2-12(22-24)10-5-20-15(21-6-10)27-8-16(17,18)19/h1-9H,10-11H2;2-8,11H,9-10H2,1H3;3-7,10H,1-2,8-9H2;2-6H,7-8H2,1H3
• InChIKey: HCTMBWSZOSHMPO-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 409.77 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.31
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?

The IUPAC name of 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 158440595) is 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

What is the SMILES notation for 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?

The canonical SMILES for 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is CC(=O)c1cc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)on1.CC(F)Oc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(-c2ccccn2)no1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(C2CC2)no1.

What is the InChIKey of 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?

The InChIKey is HCTMBWSZOSHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3.C18H15F4N5O3.C17H14F3N5O3.C16H12F3N5O4/c20-19(21,22)11-30-18-24-8-12(9-25-18)14-4-5-17(29)28(26-14)10-13-7-16(27-31-13)15-3-1-2-6-23-15;1-11(19)30-15-4-2-12(6-23-15)9-27-16(28)5-3-14(26-27)13-7-24-17(25-8-13)29-10-18(20,21)22;18-17(19,20)9-27-16-21-6-11(7-22-16)13-3-4-15(26)25(23-13)8-12-5-14(24-28-12)10-1-2-10;1-9(25)13-4-11(28-23-13)7-24-14(26)3-2-12(22-24)10-5-20-15(21-6-10)27-8-16(17,18)19/h1-9H,10-11H2;2-8,11H,9-10H2,1H3;3-7,10H,1-2,8-9H2;2-6H,7-8H2,1H3.

What are the key properties of 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?

2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 1644.31 g/mol, XLogP of 9.95, 25 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 158440595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).