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

C29H31F3N6O4 — CID 86712735

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N6O4/c1-28(2,3)42-27(40)37-13-11-22(12-14-37)38-18-21(16-34-38)35-26-33-17-23(29(30,31)32)24(36-26)10-9-19-7-5-6-8-20(19)15-25(39)41-4/h5-8,16-18,22H,11-15H2,1-4H3,(H,33,35,36)
InChIKeyLNLYGXGTYFKCAA-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.12
Rot. Bonds5

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712735) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86712735
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N6O4/c1-28(2,3)42-27(40)37-13-11-22(12-14-37)38-18-21(16-34-38)35-26-33-17-23(29(30,31)32)24(36-26)10-9-19-7-5-6-8-20(19)15-25(39)41-4/h5-8,16-18,22H,11-15H2,1-4H3,(H,33,35,36)
InChIKeyLNLYGXGTYFKCAA-UHFFFAOYSA-N
XLogP5.12
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-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-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712735) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-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-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)Cc1ccccc1C#Cc1nc(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-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LNLYGXGTYFKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-28(2,3)42-27(40)37-13-11-22(12-14-37)38-18-21(16-34-38)35-26-33-17-23(29(30,31)32)24(36-26)10-9-19-7-5-6-8-20(19)15-25(39)41-4/h5-8,16-18,22H,11-15H2,1-4H3,(H,33,35,36).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).