2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C28H24N6O2 — CID 90680997

IUPAC2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccccc1
InChIInChI=1S/C28H24N6O2/c35-28(26-15-8-16-29-27(26)31-22-10-3-1-4-11-22)30-18-23-20-34(33-32-23)19-21-9-7-14-25(17-21)36-24-12-5-2-6-13-24/h1-17,20H,18-19H2,(H,29,31)(H,30,35)
InChIKeyWRABHOGLDBGWLC-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.19
Rot. Bonds9

About 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90680997) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90680997
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccccc1
InChIInChI=1S/C28H24N6O2/c35-28(26-15-8-16-29-27(26)31-22-10-3-1-4-11-22)30-18-23-20-34(33-32-23)19-21-9-7-14-25(17-21)36-24-12-5-2-6-13-24/h1-17,20H,18-19H2,(H,29,31)(H,30,35)
InChIKeyWRABHOGLDBGWLC-UHFFFAOYSA-N
XLogP5.19
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90680997) is 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccccc1.
What is the InChIKey of 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is WRABHOGLDBGWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c35-28(26-15-8-16-29-27(26)31-22-10-3-1-4-11-22)30-18-23-20-34(33-32-23)19-21-9-7-14-25(17-21)36-24-12-5-2-6-13-24/h1-17,20H,18-19H2,(H,29,31)(H,30,35).
What are the key properties of 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90680997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).