2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide

C21H23N5O3 — CID 59560254

IUPAC2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
SMILESCC(Oc1cc(C(=O)Nc2ccn(C)n2)cc2c1CC(C)(C)O2)c1ccncn1
InChIInChI=1S/C21H23N5O3/c1-13(16-5-7-22-12-23-16)28-17-9-14(10-18-15(17)11-21(2,3)29-18)20(27)24-19-6-8-26(4)25-19/h5-10,12-13H,11H2,1-4H3,(H,24,25,27)
InChIKeyCEGLOGRYOOLSFV-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.32
Rot. Bonds5

About 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide

2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide (PubChem CID 59560254) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
PubChem CID59560254
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide
SMILESCC(Oc1cc(C(=O)Nc2ccn(C)n2)cc2c1CC(C)(C)O2)c1ccncn1
InChIInChI=1S/C21H23N5O3/c1-13(16-5-7-22-12-23-16)28-17-9-14(10-18-15(17)11-21(2,3)29-18)20(27)24-19-6-8-26(4)25-19/h5-10,12-13H,11H2,1-4H3,(H,24,25,27)
InChIKeyCEGLOGRYOOLSFV-UHFFFAOYSA-N
XLogP3.32
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide (CID 59560254) is 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide is CC(Oc1cc(C(=O)Nc2ccn(C)n2)cc2c1CC(C)(C)O2)c1ccncn1.
What is the InChIKey of 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
The InChIKey is CEGLOGRYOOLSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(16-5-7-22-12-23-16)28-17-9-14(10-18-15(17)11-21(2,3)29-18)20(27)24-19-6-8-26(4)25-19/h5-10,12-13H,11H2,1-4H3,(H,24,25,27).
What are the key properties of 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide?
2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1-methylpyrazol-3-yl)-4-(1-pyrimidin-4-ylethoxy)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).