4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C19H18BrN3O2 — CID 55713360

IUPAC4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1
InChIInChI=1S/C19H18BrN3O2/c1-12-3-4-13(2)17(7-12)25-18-6-5-14(9-22-18)10-23-19(24)16-8-15(20)11-21-16/h3-9,11,21H,10H2,1-2H3,(H,23,24)
InChIKeyYBCQWOYCQOKEQK-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.51
Rot. Bonds5

About 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 55713360) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID55713360
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C)c(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1
InChIInChI=1S/C19H18BrN3O2/c1-12-3-4-13(2)17(7-12)25-18-6-5-14(9-22-18)10-23-19(24)16-8-15(20)11-21-16/h3-9,11,21H,10H2,1-2H3,(H,23,24)
InChIKeyYBCQWOYCQOKEQK-UHFFFAOYSA-N
XLogP4.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55858376
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 55725072
4-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2,6-difluorobenzamide
CID 71922134
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 154843635
2-cyano-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide
CID 60530398
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 46478525
4-(2-amino-2-oxoethoxy)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-3,5-dimethoxybenzamide
CID 55713703
(2R)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95233356
N-[2-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 55713590
N-[1-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46478671
(3S)-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 51950007
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 51123369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 55713360) is 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1ccc(C)c(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1.
What is the InChIKey of 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YBCQWOYCQOKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-12-3-4-13(2)17(7-12)25-18-6-5-14(9-22-18)10-23-19(24)16-8-15(20)11-21-16/h3-9,11,21H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55713360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).