(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C20H21FN4O3 — CID 42362647

IUPAC(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCC(=O)N2)O3)n1
InChIInChI=1S/C20H21FN4O3/c1-10-8-22-11(2)18(24-10)12-5-13-6-14(28-19(13)15(21)7-12)9-23-20(27)16-3-4-17(26)25-16/h5,7-8,14,16H,3-4,6,9H2,1-2H3,(H,23,27)(H,25,26)/t14-,16+/m1/s1
InChIKeyIXECESWLGTYTIE-ZBFHGGJFSA-N
MW384.41 g/mol
LogP1.60
Rot. Bonds4

About (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 42362647) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID42362647
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCC(=O)N2)O3)n1
InChIInChI=1S/C20H21FN4O3/c1-10-8-22-11(2)18(24-10)12-5-13-6-14(28-19(13)15(21)7-12)9-23-20(27)16-3-4-17(26)25-16/h5,7-8,14,16H,3-4,6,9H2,1-2H3,(H,23,27)(H,25,26)/t14-,16+/m1/s1
InChIKeyIXECESWLGTYTIE-ZBFHGGJFSA-N
XLogP1.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42423325
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazine-2-carboxamide
CID 45181979
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 126463398
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
CID 42247606
N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 42190190
2-(cyclohexen-1-yl)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42538480
(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide
CID 45179383
(2R)-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95132254
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 126465677
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45165822
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1H-indole-6-carboxamide
CID 45167896
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 42397634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 42362647) is (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@H](CNC(=O)[C@@H]2CCC(=O)N2)O3)n1.
What is the InChIKey of (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IXECESWLGTYTIE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-10-8-22-11(2)18(24-10)12-5-13-6-14(28-19(13)15(21)7-12)9-23-20(27)16-3-4-17(26)25-16/h5,7-8,14,16H,3-4,6,9H2,1-2H3,(H,23,27)(H,25,26)/t14-,16+/m1/s1.
What are the key properties of (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 384.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 42362647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).