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

C12H13F3N4O — CID 90413595

IUPAC(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)7-4-16-11(17-5-7)18-9-3-8-1-2-10(9)19(8)6-20/h4-6,8-10H,1-3H2,(H,16,17,18)/t8-,9-,10+/m1/s1
InChIKeyQFXLVPZTWUVLFN-BBBLOLIVSA-N
MW286.26 g/mol
LogP1.67
Rot. Bonds3

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

(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (PubChem CID 90413595) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
PubChem CID90413595
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)7-4-16-11(17-5-7)18-9-3-8-1-2-10(9)19(8)6-20/h4-6,8-10H,1-3H2,(H,16,17,18)/t8-,9-,10+/m1/s1
InChIKeyQFXLVPZTWUVLFN-BBBLOLIVSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The IUPAC name of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (CID 90413595) is (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.
What is the SMILES notation for (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The canonical SMILES for (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is O=CN1[C@@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The InChIKey is QFXLVPZTWUVLFN-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)7-4-16-11(17-5-7)18-9-3-8-1-2-10(9)19(8)6-20/h4-6,8-10H,1-3H2,(H,16,17,18)/t8-,9-,10+/m1/s1.
What are the key properties of (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-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)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is sourced from PubChem (CID 90413595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).