N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

C22H21F2N3O2 — CID 42424029

IUPACN-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(C)c(F)c4)cc(F)c3O2)n1
InChIInChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-19(13)23)16-7-17-8-18(29-22(17)20(24)10-16)11-25-21(28)12-27-6-5-14(2)26-27/h3-7,9-10,18H,8,11-12H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyINERUSSBRPEUDL-SFHVURJKSA-N
MW397.43 g/mol
LogP3.57
Rot. Bonds5

About N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide

N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 42424029) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID42424029
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(C)c(F)c4)cc(F)c3O2)n1
InChIInChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-19(13)23)16-7-17-8-18(29-22(17)20(24)10-16)11-25-21(28)12-27-6-5-14(2)26-27/h3-7,9-10,18H,8,11-12H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyINERUSSBRPEUDL-SFHVURJKSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45242116
(2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
CID 42347696
N-[[(2R)-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 42341452
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3-methylpyrazol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45187464
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 26344427
methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 26356547
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(7-fluoro-5-quinolin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45167431
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45182302
N-[[(2S)-7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopentene-1-carboxamide
CID 26279242
N-[[(2R)-7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 42407346

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide (CID 42424029) is N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(C)c(F)c4)cc(F)c3O2)n1.
What is the InChIKey of N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is INERUSSBRPEUDL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13-3-4-15(9-19(13)23)16-7-17-8-18(29-22(17)20(24)10-16)11-25-21(28)12-27-6-5-14(2)26-27/h3-7,9-10,18H,8,11-12H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide?
N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 42424029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).