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

C18H16BrN3O3 — CID 55858376

IUPAC4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1
InChIInChI=1S/C18H16BrN3O3/c1-24-14-3-2-4-15(8-14)25-17-6-5-12(9-21-17)10-22-18(23)16-7-13(19)11-20-16/h2-9,11,20H,10H2,1H3,(H,22,23)
InChIKeyJLEMXXSRZVQLJU-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.90
Rot. Bonds6

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

4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 55858376) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID55858376
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1
InChIInChI=1S/C18H16BrN3O3/c1-24-14-3-2-4-15(8-14)25-17-6-5-12(9-21-17)10-22-18(23)16-7-13(19)11-20-16/h2-9,11,20H,10H2,1H3,(H,22,23)
InChIKeyJLEMXXSRZVQLJU-UHFFFAOYSA-N
XLogP3.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 55713360
5-ethyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrazole-3-carboxamide
CID 78901654
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-(methylsulfanylmethyl)benzamide
CID 55800754
5-chloro-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55800565
2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119847596
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
1-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119847608
1-[(2S)-1-hydroxypropan-2-yl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]urea
CID 94055158
(2S)-2-amino-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-methylpentanamide;dihydrochloride
CID 119847644
3-chloro-4-ethoxy-5-methoxy-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55800500
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55800855
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55800853

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 55858376) is 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is COc1cccc(Oc2ccc(CNC(=O)c3cc(Br)c[nH]3)cn2)c1.
What is the InChIKey of 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JLEMXXSRZVQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-24-14-3-2-4-15(8-14)25-17-6-5-12(9-21-17)10-22-18(23)16-7-13(19)11-20-16/h2-9,11,20H,10H2,1H3,(H,22,23).
What are the key properties of 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55858376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).