[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate

C21H18FN3O3 — CID 6625176

IUPAC[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)c2nccnc2COC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-13-6-7-14(2)17(10-13)25-20(26)19-18(23-8-9-24-19)12-28-21(27)15-4-3-5-16(22)11-15/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyBDDMQYKKEYWGKO-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.84
Rot. Bonds5

About [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate

[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate (PubChem CID 6625176) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate.

Molecular Properties

Compound Name[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate
PubChem CID6625176
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)c2nccnc2COC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H18FN3O3/c1-13-6-7-14(2)17(10-13)25-20(26)19-18(23-8-9-24-19)12-28-21(27)15-4-3-5-16(22)11-15/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyBDDMQYKKEYWGKO-UHFFFAOYSA-N
XLogP3.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate (CID 6625176) is [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate is Cc1ccc(C)c(NC(=O)c2nccnc2COC(=O)c2cccc(F)c2)c1.
What is the InChIKey of [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate?
The InChIKey is BDDMQYKKEYWGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13-6-7-14(2)17(10-13)25-20(26)19-18(23-8-9-24-19)12-28-21(27)15-4-3-5-16(22)11-15/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate?
[3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate has a molecular weight of 379.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethylphenyl)carbamoyl]pyrazin-2-yl]methyl 3-fluorobenzoate is sourced from PubChem (CID 6625176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).