2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide

C21H17BrFN3O3 — CID 55789405

IUPAC2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C21H17BrFN3O3/c1-24-19(27)14-6-4-13(5-7-14)12-26-20(28)16-3-2-10-25-21(16)29-18-9-8-15(23)11-17(18)22/h2-11H,12H2,1H3,(H,24,27)(H,26,28)
InChIKeyLAMHIVJFRKIDCL-UHFFFAOYSA-N
MW458.29 g/mol
LogP4.07
Rot. Bonds6

About 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide

2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 55789405) has the molecular formula C21H17BrFN3O3 and a molecular weight of 458.29 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID55789405
Molecular FormulaC21H17BrFN3O3
Molecular Weight458.29 g/mol
Exact Mass457.04
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C21H17BrFN3O3/c1-24-19(27)14-6-4-13(5-7-14)12-26-20(28)16-3-2-10-25-21(16)29-18-9-8-15(23)11-17(18)22/h2-11H,12H2,1H3,(H,24,27)(H,26,28)
InChIKeyLAMHIVJFRKIDCL-UHFFFAOYSA-N
XLogP4.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612119
methyl 2-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylate
CID 60722701
2-(2-bromo-4-fluorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 47047756
2-(3-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612370
2-(2-bromo-4-fluorophenoxy)-N-[4-(dimethylamino)butan-2-yl]pyridine-3-carboxamide
CID 86862309
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 22612296
methyl 2-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]-2-methylpropanoate
CID 10159242
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146
2-(2-bromo-4-fluorophenoxy)-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 71893565
CID 87932328
CID 87932328
N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-2-carboxamide
CID 47160867
2-(2-bromo-4-fluorophenoxy)-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 55791334

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide (CID 55789405) is 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide is CNC(=O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is LAMHIVJFRKIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O3/c1-24-19(27)14-6-4-13(5-7-14)12-26-20(28)16-3-2-10-25-21(16)29-18-9-8-15(23)11-17(18)22/h2-11H,12H2,1H3,(H,24,27)(H,26,28).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide?
2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 458.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 55789405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).