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

C25H22FN5O2 — CID 45185885

IUPACN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc(-n4cccn4)cc2)O3)n1
InChIInChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)18-10-19-11-21(33-24(19)22(26)12-18)14-28-25(32)17-4-6-20(7-5-17)31-9-3-8-29-31/h3-10,12-13,21H,11,14H2,1-2H3,(H,28,32)
InChIKeyJOGUZIQGASLXED-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.82
Rot. Bonds5

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

N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide (PubChem CID 45185885) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide
PubChem CID45185885
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC NameN-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc(-n4cccn4)cc2)O3)n1
InChIInChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)18-10-19-11-21(33-24(19)22(26)12-18)14-28-25(32)17-4-6-20(7-5-17)31-9-3-8-29-31/h3-10,12-13,21H,11,14H2,1-2H3,(H,28,32)
InChIKeyJOGUZIQGASLXED-UHFFFAOYSA-N
XLogP3.82
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide (CID 45185885) is N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide is Cc1cnc(C)c(-c2cc(F)c3c(c2)CC(CNC(=O)c2ccc(-n4cccn4)cc2)O3)n1.
What is the InChIKey of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is JOGUZIQGASLXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-13-27-16(2)23(30-15)18-10-19-11-21(33-24(19)22(26)12-18)14-28-25(32)17-4-6-20(7-5-17)31-9-3-8-29-31/h3-10,12-13,21H,11,14H2,1-2H3,(H,28,32).
What are the key properties of N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide?
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 443.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 45185885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).