3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

C26H24FN5O3 — CID 42168889

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)C3)nn1
InChIInChI=1S/C26H24FN5O3/c1-15-9-16(2)32(31-15)20-6-4-5-17(11-20)26(33)28-14-21-12-18-10-19(27)13-22(25(18)35-21)23-7-8-24(34-3)30-29-23/h4-11,13,21H,12,14H2,1-3H3,(H,28,33)/t21-/m0/s1
InChIKeyZBKAFGKESJCZOT-NRFANRHFSA-N
MW473.51 g/mol
LogP3.83
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide

3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (PubChem CID 42168889) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
PubChem CID42168889
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESCOc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)C3)nn1
InChIInChI=1S/C26H24FN5O3/c1-15-9-16(2)32(31-15)20-6-4-5-17(11-20)26(33)28-14-21-12-18-10-19(27)13-22(25(18)35-21)23-7-8-24(34-3)30-29-23/h4-11,13,21H,12,14H2,1-3H3,(H,28,33)/t21-/m0/s1
InChIKeyZBKAFGKESJCZOT-NRFANRHFSA-N
XLogP3.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (CID 42168889) is 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)C3)nn1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The InChIKey is ZBKAFGKESJCZOT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-15-9-16(2)32(31-15)20-6-4-5-17(11-20)26(33)28-14-21-12-18-10-19(27)13-22(25(18)35-21)23-7-8-24(34-3)30-29-23/h4-11,13,21H,12,14H2,1-3H3,(H,28,33)/t21-/m0/s1.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide has a molecular weight of 473.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is sourced from PubChem (CID 42168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).