5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid

C13H16F3N3O2 — CID 122057478

IUPAC5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC[C@H]2CCCC[C@H]2C(F)(F)F)cn1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-2-1-3-8(9)5-18-11-7-17-10(6-19-11)12(20)21/h6-9H,1-5H2,(H,18,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyXKKPASIRVHNJFX-RKDXNWHRSA-N
MW303.28 g/mol
LogP2.96
Rot. Bonds4

About 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid

5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122057478) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122057478
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NC[C@H]2CCCC[C@H]2C(F)(F)F)cn1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-2-1-3-8(9)5-18-11-7-17-10(6-19-11)12(20)21/h6-9H,1-5H2,(H,18,19)(H,20,21)/t8-,9-/m1/s1
InChIKeyXKKPASIRVHNJFX-RKDXNWHRSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid (CID 122057478) is 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cnc(NC[C@H]2CCCC[C@H]2C(F)(F)F)cn1.
What is the InChIKey of 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is XKKPASIRVHNJFX-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)9-4-2-1-3-8(9)5-18-11-7-17-10(6-19-11)12(20)21/h6-9H,1-5H2,(H,18,19)(H,20,21)/t8-,9-/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid?
5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).