4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide

C21H18ClN3O4 — CID 139347726

IUPAC4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NCc2ccccc2O)c1
InChIInChI=1S/C21H18ClN3O4/c22-15-5-6-19(27)14(9-15)10-20(28)25-16-7-8-23-17(11-16)21(29)24-12-13-3-1-2-4-18(13)26/h1-9,11,26-27H,10,12H2,(H,24,29)(H,23,25,28)
InChIKeyBZULUBBOQFXYIK-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.26
Rot. Bonds6

About 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide

4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide (PubChem CID 139347726) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide
PubChem CID139347726
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NCc2ccccc2O)c1
InChIInChI=1S/C21H18ClN3O4/c22-15-5-6-19(27)14(9-15)10-20(28)25-16-7-8-23-17(11-16)21(29)24-12-13-3-1-2-4-18(13)26/h1-9,11,26-27H,10,12H2,(H,24,29)(H,23,25,28)
InChIKeyBZULUBBOQFXYIK-UHFFFAOYSA-N
XLogP3.26
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide (CID 139347726) is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide is O=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NCc2ccccc2O)c1.
What is the InChIKey of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is BZULUBBOQFXYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-15-5-6-19(27)14(9-15)10-20(28)25-16-7-8-23-17(11-16)21(29)24-12-13-3-1-2-4-18(13)26/h1-9,11,26-27H,10,12H2,(H,24,29)(H,23,25,28).
What are the key properties of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide?
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[(2-hydroxyphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139347726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).