2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C16H18F3N3O2 — CID 129278511

IUPAC2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)C[C@@H]12
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)12-5-13(21-15(20-12)8-2-1-3-8)22-6-10-9(4-14(23)24)11(10)7-22/h5,8-11H,1-4,6-7H2,(H,23,24)/t9?,10-,11+
InChIKeyWWIQGKOATHSZGR-FGWVZKOKSA-N
MW341.33 g/mol
LogP2.92
Rot. Bonds4

About 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 129278511) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID129278511
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)C[C@@H]12
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)12-5-13(21-15(20-12)8-2-1-3-8)22-6-10-9(4-14(23)24)11(10)7-22/h5,8-11H,1-4,6-7H2,(H,23,24)/t9?,10-,11+
InChIKeyWWIQGKOATHSZGR-FGWVZKOKSA-N
XLogP2.92
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 20
CID 129309715
US11634410, Example 28
CID 129309718
US11634410, Example 17
CID 129309719
US11634410, Example 26
CID 129309721
US11634410, Example 25
CID 129309725
US10174007, Example 42
CID 129309861
US10174007, Example 40
CID 138374779

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 129278511) is 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is O=C(O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(C4CCC4)n3)C[C@@H]12.
What is the InChIKey of 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is WWIQGKOATHSZGR-FGWVZKOKSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)12-5-13(21-15(20-12)8-2-1-3-8)22-6-10-9(4-14(23)24)11(10)7-22/h5,8-11H,1-4,6-7H2,(H,23,24)/t9?,10-,11+.
What are the key properties of 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 341.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[2-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 129278511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).