methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

C27H19N3O4 — CID 68755887

IUPACmethyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(O)cc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C27H19N3O4/c1-34-27(33)22-15-24(29-25(16-22)30-26(32)21-10-12-23(31)13-11-21)20-8-6-18(7-9-20)4-5-19-3-2-14-28-17-19/h2-3,6-17,31H,1H3,(H,29,30,32)
InChIKeyFCMAOOOMZOHIQQ-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.29
Rot. Bonds4

About methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (PubChem CID 68755887) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
PubChem CID68755887
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(O)cc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C27H19N3O4/c1-34-27(33)22-15-24(29-25(16-22)30-26(32)21-10-12-23(31)13-11-21)20-8-6-18(7-9-20)4-5-19-3-2-14-28-17-19/h2-3,6-17,31H,1H3,(H,29,30,32)
InChIKeyFCMAOOOMZOHIQQ-UHFFFAOYSA-N
XLogP4.29
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
N-hydroxy-2-(2-methylpropanoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91500550
methyl 2-(2-methoxyethoxycarbonylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxylate
CID 70853198
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
CID 68795716
3-hydroxy-N-[3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-pyridinyl]benzamide
CID 159760922
2-acetamido-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 91090222
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (CID 68755887) is methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is COC(=O)c1cc(NC(=O)c2ccc(O)cc2)nc(-c2ccc(C#Cc3cccnc3)cc2)c1.
What is the InChIKey of methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The InChIKey is FCMAOOOMZOHIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-34-27(33)22-15-24(29-25(16-22)30-26(32)21-10-12-23(31)13-11-21)20-8-6-18(7-9-20)4-5-19-3-2-14-28-17-19/h2-3,6-17,31H,1H3,(H,29,30,32).
What are the key properties of methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68755887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).