2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde

C19H17F2N3O2 — CID 86646511

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cnccn3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H17F2N3O2/c1-12-9-24(10-13(2)26-12)19-15(11-25)7-14(17(20)18(19)21)3-4-16-8-22-5-6-23-16/h5-8,11-13H,9-10H2,1-2H3/t12-,13+
InChIKeyQZJDLVUAZJYBJI-BETUJISGSA-N
MW357.36 g/mol
LogP2.58
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde (PubChem CID 86646511) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
PubChem CID86646511
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cnccn3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H17F2N3O2/c1-12-9-24(10-13(2)26-12)19-15(11-25)7-14(17(20)18(19)21)3-4-16-8-22-5-6-23-16/h5-8,11-13H,9-10H2,1-2H3/t12-,13+
InChIKeyQZJDLVUAZJYBJI-BETUJISGSA-N
XLogP2.58
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde (CID 86646511) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde is C[C@@H]1CN(c2c(C=O)cc(C#Cc3cnccn3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde?
The InChIKey is QZJDLVUAZJYBJI-BETUJISGSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-9-24(10-13(2)26-12)19-15(11-25)7-14(17(20)18(19)21)3-4-16-8-22-5-6-23-16/h5-8,11-13H,9-10H2,1-2H3/t12-,13+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde has a molecular weight of 357.36 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde is sourced from PubChem (CID 86646511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).