methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

C26H20F3N3O5 — CID 5077859

IUPACmethyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H20F3N3O5/c1-14-22-20(16(13-33)12-30-14)11-21(23(34)31-18-7-3-15(4-8-18)25(35)36-2)24(37-22)32-19-9-5-17(6-10-19)26(27,28)29/h3-12,33H,13H2,1-2H3,(H,31,34)/b32-24-
InChIKeySCGXAXLHIMMHAG-TZHWMEPESA-N
MW511.46 g/mol
LogP4.92
Rot. Bonds5

About methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate

methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (PubChem CID 5077859) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
PubChem CID5077859
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Namemethyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H20F3N3O5/c1-14-22-20(16(13-33)12-30-14)11-21(23(34)31-18-7-3-15(4-8-18)25(35)36-2)24(37-22)32-19-9-5-17(6-10-19)26(27,28)29/h3-12,33H,13H2,1-2H3,(H,31,34)/b32-24-
InChIKeySCGXAXLHIMMHAG-TZHWMEPESA-N
XLogP4.92
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate (CID 5077859) is methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is SCGXAXLHIMMHAG-TZHWMEPESA-N. The full InChI is InChI=1S/C26H20F3N3O5/c1-14-22-20(16(13-33)12-30-14)11-21(23(34)31-18-7-3-15(4-8-18)25(35)36-2)24(37-22)32-19-9-5-17(6-10-19)26(27,28)29/h3-12,33H,13H2,1-2H3,(H,31,34)/b32-24-.
What are the key properties of methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 511.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 5077859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).