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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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
C74H62F11N21O10 — CID 159038442
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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
SMILESCC(F)Oc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.CC1CCCN1c1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)cn1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(-c2ccccn2)no1.O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1cc(C2CC2)no1
InChIInChI=1S/C20H20FN5O.C19H13F3N6O3.C18H15F4N5O3.C17H14F3N5O3/c1-14-4-3-9-25(14)20-22-11-16(12-23-20)18-7-8-19(27)26(24-18)13-15-5-2-6-17(21)10-15;20-19(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/h2,5-8,10-12,14H,3-4,9,13H2,1H3;1-9H,10-11H2;2-8,11H,9-10H2,1H3;3-7,10H,1-2,8-9H2
InChIKeyJVSZFCMLNBTTNY-UHFFFAOYSA-N
MW1614.42 g/mol
LogP10.95
Rot. Bonds23
About 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 159038442) has the molecular formula C74H62F11N21O10 and a molecular weight of 1614.42 g/mol. Its IUPAC name is 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 | 159038442 |
| Molecular Formula | C74H62F11N21O10 |
| Molecular Weight | 1614.42 g/mol |
| Exact Mass | 1613.48 |
| IUPAC Name | 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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(F)Oc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.CC1CCCN1c1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)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/C20H20FN5O.C19H13F3N6O3.C18H15F4N5O3.C17H14F3N5O3/c1-14-4-3-9-25(14)20-22-11-16(12-23-20)18-7-8-19(27)26(24-18)13-15-5-2-6-17(21)10-15;20-19(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/h2,5-8,10-12,14H,3-4,9,13H2,1H3;1-9H,10-11H2;2-8,11H,9-10H2,1H3;3-7,10H,1-2,8-9H2 |
| InChIKey | JVSZFCMLNBTTNY-UHFFFAOYSA-N |
| XLogP | 10.95 |
| TPSA | 360.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1614.42 |
| LogP ≤ 5 | 10.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 159038442) is 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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(F)Oc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.CC1CCCN1c1ncc(-c2ccc(=O)n(Cc3cccc(F)c3)n2)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 JVSZFCMLNBTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O.C19H13F3N6O3.C18H15F4N5O3.C17H14F3N5O3/c1-14-4-3-9-25(14)20-22-11-16(12-23-20)18-7-8-19(27)26(24-18)13-15-5-2-6-17(21)10-15;20-19(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/h2,5-8,10-12,14H,3-4,9,13H2,1H3;1-9H,10-11H2;2-8,11H,9-10H2,1H3;3-7,10H,1-2,8-9H2.
What are the key properties of 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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-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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 1614.42 g/mol, XLogP of 10.95, 23 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)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 159038442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159038442 — identifiers, structure, computed properties (public domain)
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