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

C28H23BrN6O2 — CID 90681000

IUPAC2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(Br)cc1
InChIInChI=1S/C28H23BrN6O2/c29-21-11-13-22(14-12-21)32-27-26(10-5-15-30-27)28(36)31-17-23-19-35(34-33-23)18-20-6-4-9-25(16-20)37-24-7-2-1-3-8-24/h1-16,19H,17-18H2,(H,30,32)(H,31,36)
InChIKeyOMVGKPUIKBHBSU-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.95
Rot. Bonds9

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

2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681000) has the molecular formula C28H23BrN6O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681000
Molecular FormulaC28H23BrN6O2
Molecular Weight555.44 g/mol
Exact Mass554.11
IUPAC Name2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(Br)cc1
InChIInChI=1S/C28H23BrN6O2/c29-21-11-13-22(14-12-21)32-27-26(10-5-15-30-27)28(36)31-17-23-19-35(34-33-23)18-20-6-4-9-25(16-20)37-24-7-2-1-3-8-24/h1-16,19H,17-18H2,(H,30,32)(H,31,36)
InChIKeyOMVGKPUIKBHBSU-UHFFFAOYSA-N
XLogP5.95
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681000) is 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is OMVGKPUIKBHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O2/c29-21-11-13-22(14-12-21)32-27-26(10-5-15-30-27)28(36)31-17-23-19-35(34-33-23)18-20-6-4-9-25(16-20)37-24-7-2-1-3-8-24/h1-16,19H,17-18H2,(H,30,32)(H,31,36).
What are the key properties of 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).