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

C20H22FN3O2 — CID 42247606

IUPACN-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)C2CCC2)C3)n1
InChIInChI=1S/C20H22FN3O2/c1-11-9-22-12(2)18(24-11)17-8-15(21)6-14-7-16(26-19(14)17)10-23-20(25)13-4-3-5-13/h6,8-9,13,16H,3-5,7,10H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeySBHPTURMKARBEE-MRXNPFEDSA-N
MW355.41 g/mol
LogP3.12
Rot. Bonds4

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

N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 42247606) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
PubChem CID42247606
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC NameN-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)C2CCC2)C3)n1
InChIInChI=1S/C20H22FN3O2/c1-11-9-22-12(2)18(24-11)17-8-15(21)6-14-7-16(26-19(14)17)10-23-20(25)13-4-3-5-13/h6,8-9,13,16H,3-5,7,10H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeySBHPTURMKARBEE-MRXNPFEDSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpent-2-enamide
CID 45179383
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
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-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1H-indole-6-carboxamide
CID 45167896
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74843567
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158863
3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 74792007
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158865
(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
(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
N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 42190190
N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 42371570

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide (CID 42247606) is N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide is Cc1cnc(C)c(-c2cc(F)cc3c2O[C@@H](CNC(=O)C2CCC2)C3)n1.
What is the InChIKey of N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is SBHPTURMKARBEE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-11-9-22-12(2)18(24-11)17-8-15(21)6-14-7-16(26-19(14)17)10-23-20(25)13-4-3-5-13/h6,8-9,13,16H,3-5,7,10H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 355.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 42247606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).