tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

C20H25F3N6O3 — CID 155385459

IUPACtert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H25F3N6O3/c1-11-15(30)10-28(11)17-25-14(5-16(26-17)20(21,22)23)12-6-24-29(7-12)13-8-27(9-13)18(31)32-19(2,3)4/h5-7,11,13,15,30H,8-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyLDQWFUTYSNWEHY-XHDPSFHLSA-N
MW454.45 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 155385459) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID155385459
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Nametert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H25F3N6O3/c1-11-15(30)10-28(11)17-25-14(5-16(26-17)20(21,22)23)12-6-24-29(7-12)13-8-27(9-13)18(31)32-19(2,3)4/h5-7,11,13,15,30H,8-10H2,1-4H3/t11-,15+/m0/s1
InChIKeyLDQWFUTYSNWEHY-XHDPSFHLSA-N
XLogP2.72
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

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CID 172907076
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
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CID 169247288
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
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tert-butyl 3-[4-(2-methoxy-3,6-dimethylphenyl)pyrazol-1-yl]azetidine-1-carboxylate
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CID 118080563
tert-butyl 3-[4-(3H-benzimidazol-5-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 155385459) is tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is C[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is LDQWFUTYSNWEHY-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H25F3N6O3/c1-11-15(30)10-28(11)17-25-14(5-16(26-17)20(21,22)23)12-6-24-29(7-12)13-8-27(9-13)18(31)32-19(2,3)4/h5-7,11,13,15,30H,8-10H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 454.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155385459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).