[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

C19H23F3N6O5 — CID 69376742

IUPAC[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2NC(C)=O)CC1
InChIInChI=1S/C19H23F3N6O5/c1-4-31-18(30)32-12-5-7-28(8-6-12)16-15(25-11(2)29)17(24-10-23-16)33-14-9-13(19(20,21)22)26-27(14)3/h9-10,12H,4-8H2,1-3H3,(H,25,29)
InChIKeyFFGOQNDYZVTBST-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.12
Rot. Bonds6

About [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (PubChem CID 69376742) has the molecular formula C19H23F3N6O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
PubChem CID69376742
Molecular FormulaC19H23F3N6O5
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2NC(C)=O)CC1
InChIInChI=1S/C19H23F3N6O5/c1-4-31-18(30)32-12-5-7-28(8-6-12)16-15(25-11(2)29)17(24-10-23-16)33-14-9-13(19(20,21)22)26-27(14)3/h9-10,12H,4-8H2,1-3H3,(H,25,29)
InChIKeyFFGOQNDYZVTBST-UHFFFAOYSA-N
XLogP3.12
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (CID 69376742) is [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1CCN(c2ncnc(Oc3cc(C(F)(F)F)nn3C)c2NC(C)=O)CC1.
What is the InChIKey of [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The InChIKey is FFGOQNDYZVTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O5/c1-4-31-18(30)32-12-5-7-28(8-6-12)16-15(25-11(2)29)17(24-10-23-16)33-14-9-13(19(20,21)22)26-27(14)3/h9-10,12H,4-8H2,1-3H3,(H,25,29).
What are the key properties of [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
[1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate has a molecular weight of 472.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-acetamido-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 69376742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).