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

C21H22FN5O2 — CID 45181356

IUPACN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)c2cc(C)nn2C)C3)n1
InChIInChI=1S/C21H22FN5O2/c1-11-7-18(27(4)26-11)21(28)24-10-14-8-16-17(22)6-5-15(20(16)29-14)19-13(3)23-9-12(2)25-19/h5-7,9,14H,8,10H2,1-4H3,(H,24,28)
InChIKeyYREHTSNMDVNFCD-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.67
Rot. Bonds4

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

N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 45181356) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID45181356
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)c2cc(C)nn2C)C3)n1
InChIInChI=1S/C21H22FN5O2/c1-11-7-18(27(4)26-11)21(28)24-10-14-8-16-17(22)6-5-15(20(16)29-14)19-13(3)23-9-12(2)25-19/h5-7,9,14H,8,10H2,1-4H3,(H,24,28)
InChIKeyYREHTSNMDVNFCD-UHFFFAOYSA-N
XLogP2.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.67
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]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45186163
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-[[(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-[[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)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(furan-2-yl)benzamide
CID 125158863

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]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 45181356) is N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cnc(C)c(-c2ccc(F)c3c2OC(CNC(=O)c2cc(C)nn2C)C3)n1.
What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is YREHTSNMDVNFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-11-7-18(27(4)26-11)21(28)24-10-14-8-16-17(22)6-5-15(20(16)29-14)19-13(3)23-9-12(2)25-19/h5-7,9,14H,8,10H2,1-4H3,(H,24,28).
What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.67, 4 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]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 45181356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).