tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C24H35F3N6O4 — CID 168954031

IUPACtert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H35F3N6O4/c1-16-5-8-33(16)21-28-18(24(25,26)27)13-19(29-21)32-7-6-17(14-32)36-15-20(34)30-9-11-31(12-10-30)22(35)37-23(2,3)4/h13,16-17H,5-12,14-15H2,1-4H3/t16-,17?/m0/s1
InChIKeyOSQNMHNXSAODDP-BHWOMJMDSA-N
MW528.58 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954031) has the molecular formula C24H35F3N6O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954031
Molecular FormulaC24H35F3N6O4
Molecular Weight528.58 g/mol
Exact Mass528.27
IUPAC Nametert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H35F3N6O4/c1-16-5-8-33(16)21-28-18(24(25,26)27)13-19(29-21)32-7-6-17(14-32)36-15-20(34)30-9-11-31(12-10-30)22(35)37-23(2,3)4/h13,16-17H,5-12,14-15H2,1-4H3/t16-,17?/m0/s1
InChIKeyOSQNMHNXSAODDP-BHWOMJMDSA-N
XLogP2.77
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954031) is tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is OSQNMHNXSAODDP-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H35F3N6O4/c1-16-5-8-33(16)21-28-18(24(25,26)27)13-19(29-21)32-7-6-17(14-32)36-15-20(34)30-9-11-31(12-10-30)22(35)37-23(2,3)4/h13,16-17H,5-12,14-15H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).