N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide

C23H26FN5O2 — CID 45186163

IUPACN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n(C)n1
InChIInChI=1S/C23H26FN5O2/c1-5-6-15-9-20(29(4)28-15)23(30)26-12-16-10-18-19(24)8-7-17(22(18)31-16)21-14(3)25-11-13(2)27-21/h7-9,11,16H,5-6,10,12H2,1-4H3,(H,26,30)
InChIKeyDEMRRWFLJZPXEJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.32
Rot. Bonds6

About N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide

N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 45186163) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID45186163
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)NCC2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n(C)n1
InChIInChI=1S/C23H26FN5O2/c1-5-6-15-9-20(29(4)28-15)23(30)26-12-16-10-18-19(24)8-7-17(22(18)31-16)21-14(3)25-11-13(2)27-21/h7-9,11,16H,5-6,10,12H2,1-4H3,(H,26,30)
InChIKeyDEMRRWFLJZPXEJ-UHFFFAOYSA-N
XLogP3.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 45169014
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 45181356
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 45186965
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-2-carboxamide
CID 42398609
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45184171
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dimethylbenzamide
CID 42340372
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 45175604
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 45171979
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,4-trimethoxybenzamide
CID 42163589
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1H-indol-3-yl)acetamide
CID 42325093
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 42189849
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

Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide (CID 45186163) is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)NCC2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)n(C)n1.
What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is DEMRRWFLJZPXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-5-6-15-9-20(29(4)28-15)23(30)26-12-16-10-18-19(24)8-7-17(22(18)31-16)21-14(3)25-11-13(2)27-21/h7-9,11,16H,5-6,10,12H2,1-4H3,(H,26,30).
What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide?
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 45186163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).