3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide

C21H22FN5O2S — CID 26316296

IUPAC3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccnc(SC)n4)c3O2)n(C)n1
InChIInChI=1S/C21H22FN5O2S/c1-4-14-10-18(27(2)26-14)20(28)24-11-15-8-12-7-13(22)9-16(19(12)29-15)17-5-6-23-21(25-17)30-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyWBLHUOLCCLMHJG-OAHLLOKOSA-N
MW427.51 g/mol
LogP3.03
Rot. Bonds6

About 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide

3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 26316296) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID26316296
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccnc(SC)n4)c3O2)n(C)n1
InChIInChI=1S/C21H22FN5O2S/c1-4-14-10-18(27(2)26-14)20(28)24-11-15-8-12-7-13(22)9-16(19(12)29-15)17-5-6-23-21(25-17)30-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyWBLHUOLCCLMHJG-OAHLLOKOSA-N
XLogP3.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

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
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-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 42370862
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 45169014
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42318863
N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45180127
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45183138
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 118756943
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 42454070
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 42238080

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 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) is 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4ccnc(SC)n4)c3O2)n(C)n1.
What is the InChIKey of 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is WBLHUOLCCLMHJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-4-14-10-18(27(2)26-14)20(28)24-11-15-8-12-7-13(22)9-16(19(12)29-15)17-5-6-23-21(25-17)30-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,24,28)/t15-/m1/s1.
What are the key properties of 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 26316296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).