4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide

C22H19ClFN3O3 — CID 156855687

IUPAC4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C22H19ClFN3O3/c1-29-21-19(24)18(14(10-27-21)20(26)28)17-13-9-22(11-25,12-5-3-2-4-6-12)30-16(13)8-7-15(17)23/h2-8,10H,9,11,25H2,1H3,(H2,26,28)
InChIKeyWIMYACTZLWLCDT-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.44
Rot. Bonds5

About 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide

4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (PubChem CID 156855687) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
PubChem CID156855687
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C22H19ClFN3O3/c1-29-21-19(24)18(14(10-27-21)20(26)28)17-13-9-22(11-25,12-5-3-2-4-6-12)30-16(13)8-7-15(17)23/h2-8,10H,9,11,25H2,1H3,(H2,26,28)
InChIKeyWIMYACTZLWLCDT-UHFFFAOYSA-N
XLogP3.44
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The IUPAC name of 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (CID 156855687) is 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is COc1ncc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F.
What is the InChIKey of 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The InChIKey is WIMYACTZLWLCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-29-21-19(24)18(14(10-27-21)20(26)28)17-13-9-22(11-25,12-5-3-2-4-6-12)30-16(13)8-7-15(17)23/h2-8,10H,9,11,25H2,1H3,(H2,26,28).
What are the key properties of 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 156855687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).