(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C16H18F3N3O5 — CID 166277193

IUPAC(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3.C2HF3O2/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14;3-2(4,5)1(6)7/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t10-,11+,14-;/m0./s1
InChIKeySMJYZTDEUHDUSR-MCBYVPIHSA-N
MW389.33 g/mol
LogP1.25
Rot. Bonds4

About (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166277193) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166277193
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N3O3.C2HF3O2/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14;3-2(4,5)1(6)7/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t10-,11+,14-;/m0./s1
InChIKeySMJYZTDEUHDUSR-MCBYVPIHSA-N
XLogP1.25
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166277193) is (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SMJYZTDEUHDUSR-MCBYVPIHSA-N. The full InChI is InChI=1S/C14H17N3O3.C2HF3O2/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14;3-2(4,5)1(6)7/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20);(H,6,7)/t10-,11+,14-;/m0./s1.
What are the key properties of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 389.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166277193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).