2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C18H23F3N4O2 — CID 175435584

IUPAC2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C3CCC2CC(CC(=O)O)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2/c1-10-4-5-24(10)17-22-14(18(19,20)21)9-15(23-17)25-12-2-3-13(25)7-11(6-12)8-16(26)27/h9-13H,2-8H2,1H3,(H,26,27)/t10-,11?,12?,13?/m0/s1
InChIKeyBMERKWBKXJTCCK-DCNVRKPOSA-N
MW384.40 g/mol
LogP3.32
Rot. Bonds4

About 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 175435584) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID175435584
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2C3CCC2CC(CC(=O)O)C3)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4O2/c1-10-4-5-24(10)17-22-14(18(19,20)21)9-15(23-17)25-12-2-3-13(25)7-11(6-12)8-16(26)27/h9-13H,2-8H2,1H3,(H,26,27)/t10-,11?,12?,13?/m0/s1
InChIKeyBMERKWBKXJTCCK-DCNVRKPOSA-N
XLogP3.32
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 175435584) is 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2C3CCC2CC(CC(=O)O)C3)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is BMERKWBKXJTCCK-DCNVRKPOSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10-4-5-24(10)17-22-14(18(19,20)21)9-15(23-17)25-12-2-3-13(25)7-11(6-12)8-16(26)27/h9-13H,2-8H2,1H3,(H,26,27)/t10-,11?,12?,13?/m0/s1.
What are the key properties of 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 384.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 175435584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).