tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C20H23F3N6O4 — CID 137025970

IUPACtert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CC1
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(31)28-6-4-11(5-7-28)13-8-14(30)25-16-12(10-24-29(13)16)17-27-26-15(32-17)9-20(21,22)23/h8,10-11H,4-7,9H2,1-3H3,(H,25,30)
InChIKeyOXHYZQXLGIGEPB-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025970) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025970
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CC1
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(31)28-6-4-11(5-7-28)13-8-14(30)25-16-12(10-24-29(13)16)17-27-26-15(32-17)9-20(21,22)23/h8,10-11H,4-7,9H2,1-3H3,(H,25,30)
InChIKeyOXHYZQXLGIGEPB-UHFFFAOYSA-N
XLogP3.29
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 352
CID 137018395
US10118930, Example 354
CID 137018397
US10118930, Example 353
CID 137018542
US10118930, Example 355
CID 137018549
US10118930, Example 463
CID 137018607
US10118930, Example 289
CID 137018651
US10118930, Example 282
CID 137018426
US10118930, Example 16
CID 137018461
US10118930, Example 358
CID 137018472
US10118930, Example 165
CID 137018489
US10118930, Example 173
CID 137018525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025970) is tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is OXHYZQXLGIGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-19(2,3)33-18(31)28-6-4-11(5-7-28)13-8-14(30)25-16-12(10-24-29(13)16)17-27-26-15(32-17)9-20(21,22)23/h8,10-11H,4-7,9H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).