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

C19H18F2N2O3 — CID 87369152

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C(=O)c3ccccn3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H18F2N2O3/c1-11-8-23(9-12(2)26-11)18-13(10-24)7-14(16(20)17(18)21)19(25)15-5-3-4-6-22-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+
InChIKeyCVKPFFQTTZGGAX-TXEJJXNPSA-N
MW360.36 g/mol
LogP3.02
Rot. Bonds4

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

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde (PubChem CID 87369152) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
PubChem CID87369152
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C(=O)c3ccccn3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H18F2N2O3/c1-11-8-23(9-12(2)26-11)18-13(10-24)7-14(16(20)17(18)21)19(25)15-5-3-4-6-22-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+
InChIKeyCVKPFFQTTZGGAX-TXEJJXNPSA-N
XLogP3.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde 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 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde (CID 87369152) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde is C[C@@H]1CN(c2c(C=O)cc(C(=O)c3ccccn3)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-(pyridine-2-carbonyl)benzaldehyde?
The InChIKey is CVKPFFQTTZGGAX-TXEJJXNPSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-11-8-23(9-12(2)26-11)18-13(10-24)7-14(16(20)17(18)21)19(25)15-5-3-4-6-22-15/h3-7,10-12H,8-9H2,1-2H3/t11-,12+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde has a molecular weight of 360.36 g/mol, XLogP of 3.02, 4 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-(pyridine-2-carbonyl)benzaldehyde is sourced from PubChem (CID 87369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).