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2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid

C17H22F3N5O2 — CID 175435572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
SMILESCC1CCN1c1nc(N2C[C@H]3C[C@@H]2CN3C(C)C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N5O2/c1-9-3-4-23(9)16-21-13(17(18,19)20)6-14(22-16)25-8-11-5-12(25)7-24(11)10(2)15(26)27/h6,9-12H,3-5,7-8H2,1-2H3,(H,26,27)/t9?,10?,11-,12-/m1/s1
InChIKeyQNEZIYKVULLZPH-KIDURHIOSA-N
MW385.39 g/mol
LogP1.83
Rot. Bonds4

About 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid

2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid (PubChem CID 175435572) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
PubChem CID175435572
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
SMILESCC1CCN1c1nc(N2C[C@H]3C[C@@H]2CN3C(C)C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N5O2/c1-9-3-4-23(9)16-21-13(17(18,19)20)6-14(22-16)25-8-11-5-12(25)7-24(11)10(2)15(26)27/h6,9-12H,3-5,7-8H2,1-2H3,(H,26,27)/t9?,10?,11-,12-/m1/s1
InChIKeyQNEZIYKVULLZPH-KIDURHIOSA-N
XLogP1.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The IUPAC name of 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid (CID 175435572) is 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid.
What is the SMILES notation for 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The canonical SMILES for 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid is CC1CCN1c1nc(N2C[C@H]3C[C@@H]2CN3C(C)C(=O)O)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
The InChIKey is QNEZIYKVULLZPH-KIDURHIOSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-9-3-4-23(9)16-21-13(17(18,19)20)6-14(22-16)25-8-11-5-12(25)7-24(11)10(2)15(26)27/h6,9-12H,3-5,7-8H2,1-2H3,(H,26,27)/t9?,10?,11-,12-/m1/s1.
What are the key properties of 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid?
2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid has a molecular weight of 385.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid is sourced from PubChem (CID 175435572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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