2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate

C26H28F3N4O7P — CID 118938856

IUPAC2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOP(=O)(O)O)nc(N2CCOC[C@H]2C)c1
InChIInChI=1S/C26H28F3N4O7P/c1-16-3-4-20(31-25(34)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-8-38-15-17(33)2)32-24(13-19)39-9-10-40-41(35,36)37/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,31,34)(H2,35,36,37)/t17-/m1/s1
InChIKeyGRCNDWGBNNVAGG-QGZVFWFLSA-N
MW596.50 g/mol
LogP4.44
Rot. Bonds9

About 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate

2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate (PubChem CID 118938856) has the molecular formula C26H28F3N4O7P and a molecular weight of 596.50 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate
PubChem CID118938856
Molecular FormulaC26H28F3N4O7P
Molecular Weight596.50 g/mol
Exact Mass596.16
IUPAC Name2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOP(=O)(O)O)nc(N2CCOC[C@H]2C)c1
InChIInChI=1S/C26H28F3N4O7P/c1-16-3-4-20(31-25(34)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-8-38-15-17(33)2)32-24(13-19)39-9-10-40-41(35,36)37/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,31,34)(H2,35,36,37)/t17-/m1/s1
InChIKeyGRCNDWGBNNVAGG-QGZVFWFLSA-N
XLogP4.44
TPSA143.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.50
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate with MolForge

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Related Compounds

CID 90456533
CID 90456533
CID 118938835
CID 118938835
CID 118938855
CID 118938855
CID 118938861
CID 118938861
CID 134142029
CID 134142029
CID 118938866
CID 118938866
CID 90408627
CID 90408627
CID 90460650
CID 90460650
CID 90460976
CID 90460976
CID 90461037
CID 90461037
CID 90461224
CID 90461224
CID 90461354
CID 90461354

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate (CID 118938856) is 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOP(=O)(O)O)nc(N2CCOC[C@H]2C)c1.
What is the InChIKey of 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?
The InChIKey is GRCNDWGBNNVAGG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28F3N4O7P/c1-16-3-4-20(31-25(34)18-5-6-30-22(11-18)26(27,28)29)14-21(16)19-12-23(33-7-8-38-15-17(33)2)32-24(13-19)39-9-10-40-41(35,36)37/h3-6,11-14,17H,7-10,15H2,1-2H3,(H,31,34)(H2,35,36,37)/t17-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate?
2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate has a molecular weight of 596.50 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]oxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 118938856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).