N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide

C23H24FN3O3S — CID 45233395

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)s1
InChIInChI=1S/C23H24FN3O3S/c1-12-7-13(2)27(26-12)14(3)23(29)25-11-18-9-16-8-17(24)10-19(22(16)30-18)21-6-5-20(31-21)15(4)28/h5-8,10,14,18H,9,11H2,1-4H3,(H,25,29)
InChIKeyBLVOSABFFCZMIZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.25
Rot. Bonds6

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 45233395) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID45233395
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)s1
InChIInChI=1S/C23H24FN3O3S/c1-12-7-13(2)27(26-12)14(3)23(29)25-11-18-9-16-8-17(24)10-19(22(16)30-18)21-6-5-20(31-21)15(4)28/h5-8,10,14,18H,9,11H2,1-4H3,(H,25,29)
InChIKeyBLVOSABFFCZMIZ-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazole scaffold, 10e
CID 25218481
3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
3-(4-fluorophenyl)-N-{[5-(furan-2-carbonyl)thiophen-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 72717522
N-[(2-Ethoxyphenyl)methyl]-2-[4-oxo-2-(thiophen-2-YL)-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]acetamide
CID 16016738
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
CID 45166714
N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 45167039
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 45167495
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 71796650
N-{2-[2-(4-Ethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-2-YL)acetamide
CID 91892735
N-{[5-(furan-2-yl)-1-(2-methoxyethyl)-1H-pyrazol-3-yl]methyl}-4-methylthiophene-2-carboxamide
CID 71797362
N-((1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)-4-oxo-4H-chromene-2-carboxamide
CID 71797415
N-(2-(5-cyclopropyl-3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-3-(2-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 86266310

Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (CID 45233395) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is BLVOSABFFCZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-12-7-13(2)27(26-12)14(3)23(29)25-11-18-9-16-8-17(24)10-19(22(16)30-18)21-6-5-20(31-21)15(4)28/h5-8,10,14,18H,9,11H2,1-4H3,(H,25,29).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 441.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 45233395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).