2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

C17H16F4N4O2 — CID 156549973

IUPAC2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(Nc2cc(CC(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16F4N4O2/c1-9-4-5-25(9)16-23-13(17(19,20)21)8-14(24-16)22-12-6-10(7-15(26)27)2-3-11(12)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,26,27)(H,22,23,24)/t9-/m0/s1
InChIKeyDITWQFHTROJEBZ-VIFPVBQESA-N
MW384.33 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 156549973) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID156549973
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC[C@H]1CCN1c1nc(Nc2cc(CC(=O)O)ccc2F)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16F4N4O2/c1-9-4-5-25(9)16-23-13(17(19,20)21)8-14(24-16)22-12-6-10(7-15(26)27)2-3-11(12)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,26,27)(H,22,23,24)/t9-/m0/s1
InChIKeyDITWQFHTROJEBZ-VIFPVBQESA-N
XLogP3.60
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 156549973) is 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is C[C@H]1CCN1c1nc(Nc2cc(CC(=O)O)ccc2F)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is DITWQFHTROJEBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-9-4-5-25(9)16-23-13(17(19,20)21)8-14(24-16)22-12-6-10(7-15(26)27)2-3-11(12)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,26,27)(H,22,23,24)/t9-/m0/s1.
What are the key properties of 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 384.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 156549973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).