5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide

C22H23N5O4 — CID 59559901

IUPAC5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cn1
InChIInChI=1S/C22H23N5O4/c1-22(2)11-15-17(30-14-5-6-16(24-12-14)21(29)23-3)9-13(10-18(15)31-22)20(28)25-19-7-8-27(4)26-19/h5-10,12H,11H2,1-4H3,(H,23,29)(H,25,26,28)
InChIKeyJJHGKQZSXFECHJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.93
Rot. Bonds5

About 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide

5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 59559901) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID59559901
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cn1
InChIInChI=1S/C22H23N5O4/c1-22(2)11-15-17(30-14-5-6-16(24-12-14)21(29)23-3)9-13(10-18(15)31-22)20(28)25-19-7-8-27(4)26-19/h5-10,12H,11H2,1-4H3,(H,23,29)(H,25,26,28)
InChIKeyJJHGKQZSXFECHJ-UHFFFAOYSA-N
XLogP2.93
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide (CID 59559901) is 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cn1.
What is the InChIKey of 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is JJHGKQZSXFECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-22(2)11-15-17(30-14-5-6-16(24-12-14)21(29)23-3)9-13(10-18(15)31-22)20(28)25-19-7-8-27(4)26-19/h5-10,12H,11H2,1-4H3,(H,23,29)(H,25,26,28).
What are the key properties of 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide?
5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dimethyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59559901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).