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

C21H22FN5O2S — CID 26344427

IUPACN-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)n1
InChIInChI=1S/C21H22FN5O2S/c1-13-4-7-27(26-13)8-5-19(28)24-12-16-10-14-9-15(22)11-17(20(14)29-16)18-3-6-23-21(25-18)30-2/h3-4,6-7,9,11,16H,5,8,10,12H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyLATOIMPAWAQITJ-INIZCTEOSA-N
MW427.51 g/mol
LogP3.02
Rot. Bonds7

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

N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 26344427) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID26344427
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)n1
InChIInChI=1S/C21H22FN5O2S/c1-13-4-7-27(26-13)8-5-19(28)24-12-16-10-14-9-15(22)11-17(20(14)29-16)18-3-6-23-21(25-18)30-2/h3-4,6-7,9,11,16H,5,8,10,12H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyLATOIMPAWAQITJ-INIZCTEOSA-N
XLogP3.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 26316296
N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45206860
[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 125168273
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 45166748
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 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 26356547
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
CID 45221127
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45171337
N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45180127
2-(4-fluorophenyl)-N-[[(2R)-5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26276594

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of 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) is N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide is CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)n1.
What is the InChIKey of N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is LATOIMPAWAQITJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-4-7-27(26-13)8-5-19(28)24-12-16-10-14-9-15(22)11-17(20(14)29-16)18-3-6-23-21(25-18)30-2/h3-4,6-7,9,11,16H,5,8,10,12H2,1-2H3,(H,24,28)/t16-/m0/s1.
What are the key properties of N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 427.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 26344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).