N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide

C22H21FN4O2 — CID 42398609

IUPACN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n1
InChIInChI=1S/C22H21FN4O2/c1-12-5-4-6-19(26-12)22(28)25-11-15-9-17-18(23)8-7-16(21(17)29-15)20-14(3)24-10-13(2)27-20/h4-8,10,15H,9,11H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyVDJZWGNSJWOSCG-HNNXBMFYSA-N
MW392.43 g/mol
LogP3.34
Rot. Bonds4

About N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide

N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide (PubChem CID 42398609) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
PubChem CID42398609
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n1
InChIInChI=1S/C22H21FN4O2/c1-12-5-4-6-19(26-12)22(28)25-11-15-9-17-18(23)8-7-16(21(17)29-15)20-14(3)24-10-13(2)27-20/h4-8,10,15H,9,11H2,1-3H3,(H,25,28)/t15-/m0/s1
InChIKeyVDJZWGNSJWOSCG-HNNXBMFYSA-N
XLogP3.34
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide (CID 42398609) is N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n1.
What is the InChIKey of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is VDJZWGNSJWOSCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12-5-4-6-19(26-12)22(28)25-11-15-9-17-18(23)8-7-16(21(17)29-15)20-14(3)24-10-13(2)27-20/h4-8,10,15H,9,11H2,1-3H3,(H,25,28)/t15-/m0/s1.
What are the key properties of N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide?
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 42398609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).