(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

C12H13F3N4O — CID 90412359

IUPAC(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-4-17-11(5-16-10)18-8-3-7-1-2-9(8)19(7)6-20/h4-9H,1-3H2,(H,17,18)/t7-,8-,9+/m1/s1
InChIKeyAFNJKUJKQSERSM-HLTSFMKQSA-N
MW286.26 g/mol
LogP1.67
Rot. Bonds3

About (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (PubChem CID 90412359) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
PubChem CID90412359
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)10-4-17-11(5-16-10)18-8-3-7-1-2-9(8)19(7)6-20/h4-9H,1-3H2,(H,17,18)/t7-,8-,9+/m1/s1
InChIKeyAFNJKUJKQSERSM-HLTSFMKQSA-N
XLogP1.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.67
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

US11572374, Example 29-6
CID 162690754
(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68386796
(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
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
CID 90405043
(1 S,2R,4R)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-azabicyclo[2.2.1]heptan-2-amine hydrochloride
CID 90411275
(1S,2R,4R)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-azabicyclo[2.2.1]heptan-2-amine
CID 90411276
Tert-butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90411672
(+/-)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-azabicyclo[2.2.1]heptan-2-amine
CID 90412357
(1S,2R,4R)-tert-butyl 2-((5-(trifluoromethyl)pyrazin-2-yl)amino)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90413114
Butyl 2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 117604374
2-[[5-(Trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 117604718

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The IUPAC name of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (CID 90412359) is (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.
What is the SMILES notation for (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The canonical SMILES for (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is O=CN1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The InChIKey is AFNJKUJKQSERSM-HLTSFMKQSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)10-4-17-11(5-16-10)18-8-3-7-1-2-9(8)19(7)6-20/h4-9H,1-3H2,(H,17,18)/t7-,8-,9+/m1/s1.
What are the key properties of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde has a molecular weight of 286.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is sourced from PubChem (CID 90412359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).