tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C29H36F3N7O3 — CID 86712339

IUPACtert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O3/c1-18(25(33)40)22-8-6-5-7-19(22)9-10-24-23(29(30,31)32)16-34-26(37-24)36-20-15-35-39(17-20)21-11-13-38(14-12-21)27(41)42-28(2,3)4/h5-8,15-18,21H,9-14H2,1-4H3,(H2,33,40)(H,34,36,37)
InChIKeyRFRXZOAWQHRBLC-UHFFFAOYSA-N
MW587.65 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712339) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86712339
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O3/c1-18(25(33)40)22-8-6-5-7-19(22)9-10-24-23(29(30,31)32)16-34-26(37-24)36-20-15-35-39(17-20)21-11-13-38(14-12-21)27(41)42-28(2,3)4/h5-8,15-18,21H,9-14H2,1-4H3,(H2,33,40)(H,34,36,37)
InChIKeyRFRXZOAWQHRBLC-UHFFFAOYSA-N
XLogP5.38
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712339) is tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RFRXZOAWQHRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-18(25(33)40)22-8-6-5-7-19(22)9-10-24-23(29(30,31)32)16-34-26(37-24)36-20-15-35-39(17-20)21-11-13-38(14-12-21)27(41)42-28(2,3)4/h5-8,15-18,21H,9-14H2,1-4H3,(H2,33,40)(H,34,36,37).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 587.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(1-amino-1-oxopropan-2-yl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).