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

C22H24N6O5 — CID 122178417

IUPAC5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESCN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(CO)O3)cn1
InChIInChI=1S/C22H24N6O5/c1-22(12-29)9-14-16(32-19-11-23-15(10-24-19)21(31)27(2)3)7-13(8-17(14)33-22)20(30)25-18-5-6-28(4)26-18/h5-8,10-11,29H,9,12H2,1-4H3,(H,25,26,30)
InChIKeyIYTLOIOQUUJLCQ-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.64
Rot. Bonds6

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

5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide (PubChem CID 122178417) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide
PubChem CID122178417
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESCN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(CO)O3)cn1
InChIInChI=1S/C22H24N6O5/c1-22(12-29)9-14-16(32-19-11-23-15(10-24-19)21(31)27(2)3)7-13(8-17(14)33-22)20(30)25-18-5-6-28(4)26-18/h5-8,10-11,29H,9,12H2,1-4H3,(H,25,26,30)
InChIKeyIYTLOIOQUUJLCQ-UHFFFAOYSA-N
XLogP1.64
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide (CID 122178417) is 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide is CN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(CO)O3)cn1.
What is the InChIKey of 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide?
The InChIKey is IYTLOIOQUUJLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-22(12-29)9-14-16(32-19-11-23-15(10-24-19)21(31)27(2)3)7-13(8-17(14)33-22)20(30)25-18-5-6-28(4)26-18/h5-8,10-11,29H,9,12H2,1-4H3,(H,25,26,30).
What are the key properties of 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide?
5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 122178417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).