N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C20H17FN4O2S — CID 118754150

IUPACN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C20H17FN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-12-7-13(21)9-16(18(12)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26)
InChIKeyVKNHBCYCECJKNC-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.13
Rot. Bonds5

About N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 118754150) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID118754150
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C20H17FN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-12-7-13(21)9-16(18(12)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26)
InChIKeyVKNHBCYCECJKNC-UHFFFAOYSA-N
XLogP3.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 118754150) is N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1.
What is the InChIKey of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is VKNHBCYCECJKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-12-7-13(21)9-16(18(12)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26).
What are the key properties of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 118754150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).