methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate

C17H21F3N4O2 — CID 163211858

IUPACmethyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C17H21F3N4O2/c1-10-3-4-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)14(25)26-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyYKRWTQPIZOLBJG-JTQLQIEISA-N
MW370.38 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate

methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate (PubChem CID 163211858) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
PubChem CID163211858
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2
InChIInChI=1S/C17H21F3N4O2/c1-10-3-4-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)14(25)26-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyYKRWTQPIZOLBJG-JTQLQIEISA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate (CID 163211858) is methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CN(c1cc(C(F)(F)F)nc(N3CC[C@@H]3C)n1)C2.
What is the InChIKey of methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
The InChIKey is YKRWTQPIZOLBJG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-10-3-4-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)14(25)26-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate?
methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 163211858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).