2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid

C16H19F3N4O2 — CID 156549067

IUPAC2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)5-12(21-14)22-7-15(8-22)6-10(15)4-13(24)25/h5,9-10H,2-4,6-8H2,1H3,(H,24,25)/t9-,10?/m0/s1
InChIKeyRUQNOGHQODKXAR-RGURZIINSA-N
MW356.35 g/mol
LogP2.39
Rot. Bonds4

About 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid

2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid (PubChem CID 156549067) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
PubChem CID156549067
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)5-12(21-14)22-7-15(8-22)6-10(15)4-13(24)25/h5,9-10H,2-4,6-8H2,1H3,(H,24,25)/t9-,10?/m0/s1
InChIKeyRUQNOGHQODKXAR-RGURZIINSA-N
XLogP2.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 6
CID 129278511
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 28
CID 129309718
US10174007, Example 42
CID 129309861
US10174007, Example 43
CID 138374780
US10988463, Example 42
CID 142773158
US10988463, Example 14
CID 142773165
US10988463, Example 39
CID 142773166

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid (CID 156549067) is 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC3(CC3CC(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
The InChIKey is RUQNOGHQODKXAR-RGURZIINSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)5-12(21-14)22-7-15(8-22)6-10(15)4-13(24)25/h5,9-10H,2-4,6-8H2,1H3,(H,24,25)/t9-,10?/m0/s1.
What are the key properties of 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid?
2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid has a molecular weight of 356.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid is sourced from PubChem (CID 156549067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).