3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid

C14H17F3N4O2 — CID 156549952

IUPAC3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESC[C@H]1CCN1c1nc(NC2CC(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-7-2-3-21(7)13-19-10(14(15,16)17)6-11(20-13)18-9-4-8(5-9)12(22)23/h6-9H,2-5H2,1H3,(H,22,23)(H,18,19,20)/t7-,8?,9?/m0/s1
InChIKeyBWLZPTQDUQWZMY-UEJVZZJDSA-N
MW330.31 g/mol
LogP2.37
Rot. Bonds4

About 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid

3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 156549952) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid
PubChem CID156549952
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESC[C@H]1CCN1c1nc(NC2CC(C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O2/c1-7-2-3-21(7)13-19-10(14(15,16)17)6-11(20-13)18-9-4-8(5-9)12(22)23/h6-9H,2-5H2,1H3,(H,22,23)(H,18,19,20)/t7-,8?,9?/m0/s1
InChIKeyBWLZPTQDUQWZMY-UEJVZZJDSA-N
XLogP2.37
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid (CID 156549952) is 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid is C[C@H]1CCN1c1nc(NC2CC(C(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is BWLZPTQDUQWZMY-UEJVZZJDSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-7-2-3-21(7)13-19-10(14(15,16)17)6-11(20-13)18-9-4-8(5-9)12(22)23/h6-9H,2-5H2,1H3,(H,22,23)(H,18,19,20)/t7-,8?,9?/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid?
3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156549952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).