(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C11H11F3N4O2 — CID 170155617

IUPAC(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C11H11F3N4O2/c12-11(13,14)6-2-15-9(16-3-6)17-4-8-1-7(17)5-18(8)10(19)20/h2-3,7-8H,1,4-5H2,(H,19,20)/t7-,8-/m0/s1
InChIKeyOJPZEVHXZRBKRO-YUMQZZPRSA-N
MW288.23 g/mol
LogP1.44
Rot. Bonds1

About (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170155617) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID170155617
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C11H11F3N4O2/c12-11(13,14)6-2-15-9(16-3-6)17-4-8-1-7(17)5-18(8)10(19)20/h2-3,7-8H,1,4-5H2,(H,19,20)/t7-,8-/m0/s1
InChIKeyOJPZEVHXZRBKRO-YUMQZZPRSA-N
XLogP1.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 57065167
N-hydroxy-2-[(1R,4R)-5-[4-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 59783770
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67513573
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
2-[(4S)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 87368073
N-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 75045116
2-[(1S,4R)-5-(cyclohexanecarbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 44538381
(1S,4S)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174049954

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170155617) is (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@@H]2C[C@H]1CN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OJPZEVHXZRBKRO-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c12-11(13,14)6-2-15-9(16-3-6)17-4-8-1-7(17)5-18(8)10(19)20/h2-3,7-8H,1,4-5H2,(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 288.23 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170155617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).