methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate

C23H16BrN3O2 — CID 11546784

IUPACmethyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccccn3)n2)c1
InChIInChI=1S/C23H16BrN3O2/c1-29-23(28)16-9-11-26-20(12-16)22-14-17(15-5-7-18(24)8-6-15)13-21(27-22)19-4-2-3-10-25-19/h2-14H,1H3
InChIKeyKWEWCWMBTGELOF-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.42
Rot. Bonds4

About methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate

methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 11546784) has the molecular formula C23H16BrN3O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
PubChem CID11546784
Molecular FormulaC23H16BrN3O2
Molecular Weight446.30 g/mol
Exact Mass445.04
IUPAC Namemethyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccccn3)n2)c1
InChIInChI=1S/C23H16BrN3O2/c1-29-23(28)16-9-11-26-20(12-16)22-14-17(15-5-7-18(24)8-6-15)13-21(27-22)19-4-2-3-10-25-19/h2-14H,1H3
InChIKeyKWEWCWMBTGELOF-UHFFFAOYSA-N
XLogP5.42
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate (CID 11546784) is methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(-c3ccc(Br)cc3)cc(-c3ccccn3)n2)c1.
What is the InChIKey of methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is KWEWCWMBTGELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2/c1-29-23(28)16-9-11-26-20(12-16)22-14-17(15-5-7-18(24)8-6-15)13-21(27-22)19-4-2-3-10-25-19/h2-14H,1H3.
What are the key properties of methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate?
methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 446.30 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 11546784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).