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

C22H18ClF2N3O3 — CID 156855833

IUPAC4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C22H18ClF2N3O3/c1-30-21-19(25)17(13(9-28-21)20(27)29)16-12-8-22(10-26,11-5-3-2-4-6-11)31-15(12)7-14(24)18(16)23/h2-7,9H,8,10,26H2,1H3,(H2,27,29)
InChIKeyILAMWXHFDKBNOQ-UHFFFAOYSA-N
MW445.85 g/mol
LogP3.58
Rot. Bonds5

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

4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (PubChem CID 156855833) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
PubChem CID156855833
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2CC(CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C22H18ClF2N3O3/c1-30-21-19(25)17(13(9-28-21)20(27)29)16-12-8-22(10-26,11-5-3-2-4-6-11)31-15(12)7-14(24)18(16)23/h2-7,9H,8,10,26H2,1H3,(H2,27,29)
InChIKeyILAMWXHFDKBNOQ-UHFFFAOYSA-N
XLogP3.58
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.58
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-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The IUPAC name of 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (CID 156855833) is 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The canonical SMILES for 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is COc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2CC(CN)(c2ccccc2)O3)c1F.
What is the InChIKey of 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The InChIKey is ILAMWXHFDKBNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-30-21-19(25)17(13(9-28-21)20(27)29)16-12-8-22(10-26,11-5-3-2-4-6-11)31-15(12)7-14(24)18(16)23/h2-7,9H,8,10,26H2,1H3,(H2,27,29).
What are the key properties of 4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide has a molecular weight of 445.85 g/mol, XLogP of 3.58, 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-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 156855833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).