4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C25H24FN5O4 — CID 24768025

IUPAC4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCN(CC#N)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C25H24FN5O4/c1-25(2)14-18-20(34-16-5-6-17(19(26)13-16)24(33)30(3)10-8-27)11-15(12-21(18)35-25)23(32)28-22-7-9-31(4)29-22/h5-7,9,11-13H,10,14H2,1-4H3,(H,28,29,32)
InChIKeyRDKCVIAVZJHYDV-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.91
Rot. Bonds6

About 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 24768025) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID24768025
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCN(CC#N)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C25H24FN5O4/c1-25(2)14-18-20(34-16-5-6-17(19(26)13-16)24(33)30(3)10-8-27)11-15(12-21(18)35-25)23(32)28-22-7-9-31(4)29-22/h5-7,9,11-13H,10,14H2,1-4H3,(H,28,29,32)
InChIKeyRDKCVIAVZJHYDV-UHFFFAOYSA-N
XLogP3.91
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 24768025) is 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is CN(CC#N)C(=O)c1ccc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(C)O3)cc1F.
What is the InChIKey of 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is RDKCVIAVZJHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-25(2)14-18-20(34-16-5-6-17(19(26)13-16)24(33)30(3)10-8-27)11-15(12-21(18)35-25)23(32)28-22-7-9-31(4)29-22/h5-7,9,11-13H,10,14H2,1-4H3,(H,28,29,32).
What are the key properties of 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyanomethyl(methyl)carbamoyl]-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 24768025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).