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

C28H34F3N7O3 — CID 86712737

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C28H34F3N7O3/c1-27(2,3)41-26(40)37-12-10-21(11-13-37)38-17-20(15-34-38)35-25-33-16-22(28(29,30)31)23(36-25)9-8-18-6-4-5-7-19(18)14-24(32)39/h4-7,15-17,21H,8-14H2,1-3H3,(H2,32,39)(H,33,35,36)
InChIKeyDTZFSEVPIHRIDW-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.82
Rot. Bonds8

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

tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712737) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86712737
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1
InChIInChI=1S/C28H34F3N7O3/c1-27(2,3)41-26(40)37-12-10-21(11-13-37)38-17-20(15-34-38)35-25-33-16-22(28(29,30)31)23(36-25)9-8-18-6-4-5-7-19(18)14-24(32)39/h4-7,15-17,21H,8-14H2,1-3H3,(H2,32,39)(H,33,35,36)
InChIKeyDTZFSEVPIHRIDW-UHFFFAOYSA-N
XLogP4.82
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712737) is tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is DTZFSEVPIHRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-27(2,3)41-26(40)37-12-10-21(11-13-37)38-17-20(15-34-38)35-25-33-16-22(28(29,30)31)23(36-25)9-8-18-6-4-5-7-19(18)14-24(32)39/h4-7,15-17,21H,8-14H2,1-3H3,(H2,32,39)(H,33,35,36).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 573.62 g/mol, XLogP of 4.82, 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-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).