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

C22H27FN4O2 — CID 42423325

IUPAC(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCCCN2C)O3)n1
InChIInChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)15-8-16-9-17(29-21(16)18(23)10-15)12-25-22(28)19-6-4-5-7-27(19)3/h8,10-11,17,19H,4-7,9,12H2,1-3H3,(H,25,28)/t17-,19+/m0/s1
InChIKeySGVSYOXJNKMLAO-PKOBYXMFSA-N
MW398.48 g/mol
LogP2.80
Rot. Bonds4

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

(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide (PubChem CID 42423325) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
PubChem CID42423325
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCCCN2C)O3)n1
InChIInChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)15-8-16-9-17(29-21(16)18(23)10-15)12-25-22(28)19-6-4-5-7-27(19)3/h8,10-11,17,19H,4-7,9,12H2,1-3H3,(H,25,28)/t17-,19+/m0/s1
InChIKeySGVSYOXJNKMLAO-PKOBYXMFSA-N
XLogP2.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of (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) is (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide is Cc1cnc(C)c(-c2cc(F)c3c(c2)C[C@@H](CNC(=O)[C@H]2CCCCN2C)O3)n1.
What is the InChIKey of (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is SGVSYOXJNKMLAO-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13-11-24-14(2)20(26-13)15-8-16-9-17(29-21(16)18(23)10-15)12-25-22(28)19-6-4-5-7-27(19)3/h8,10-11,17,19H,4-7,9,12H2,1-3H3,(H,25,28)/t17-,19+/m0/s1.
What are the key properties of (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide?
(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 42423325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).