(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde

C12H15F3N4O — CID 90405043

IUPAC(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H15F3N4O/c1-8-9(3-2-4-19(8)7-20)18-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHKYZLZXNACIYQW-DTWKUNHWSA-N
MW288.27 g/mol
LogP1.92
Rot. Bonds3

About (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde

(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde (PubChem CID 90405043) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
PubChem CID90405043
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
SMILESC[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C=O
InChIInChI=1S/C12H15F3N4O/c1-8-9(3-2-4-19(8)7-20)18-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyHKYZLZXNACIYQW-DTWKUNHWSA-N
XLogP1.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815250
US9656988, Example 237
CID 118115647
3-[[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrazine-2-carbonitrile
CID 164640687
2-Piperazin-1-yl-6-(trifluoromethyl)pyrazine
CID 20290696
2-Piperazin-1-yl-6-(trifluoromethyl)pyrazine;hydrochloride
CID 20361695
2-(Piperazin-1-yl)-5-(trifluoromethyl)pyrazine
CID 46837492
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 66646555
3-pentyl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 66879779
1-[2-(1-Ethylpiperidin-4-yl)ethyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 69915032
N-[[(2S,4S)-4,5-dimethylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 70227072
(1S,4S)-2-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70813610
2-[6-(Trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70836543

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde (CID 90405043) is (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde is C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C=O.
What is the InChIKey of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is HKYZLZXNACIYQW-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-8-9(3-2-4-19(8)7-20)18-11-6-16-10(5-17-11)12(13,14)15/h5-9H,2-4H2,1H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde?
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 288.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 90405043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).