methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate

C20H17FN4O3 — CID 109281638

IUPACmethyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnc(C(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H17FN4O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-12-22-17(11-23-18)19(26)24-10-13-6-8-14(21)9-7-13/h2-9,11-12H,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyMMPSQLFUSVEZCL-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate

methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate (PubChem CID 109281638) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate
PubChem CID109281638
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnc(C(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C20H17FN4O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-12-22-17(11-23-18)19(26)24-10-13-6-8-14(21)9-7-13/h2-9,11-12H,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyMMPSQLFUSVEZCL-UHFFFAOYSA-N
XLogP3.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(4-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292564
N-benzyl-5-(2-methoxyanilino)pyrazine-2-carboxamide
CID 109279734
5-(4-ethylanilino)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 109281597
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109328805
N-benzyl-5-(2,4-difluoroanilino)pyrazine-2-carboxamide
CID 109279773
methyl 2-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]pyridazin-3-yl]amino]benzoate
CID 109122187
N-[(4-methoxyphenyl)methyl]-5-(2,3,4-trifluoroanilino)pyrazine-2-carboxamide
CID 109282478
N-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109281544
5-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 109281563
methyl 2-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156658
5-(2-fluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282232
5-(3,5-dichloroanilino)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 109281654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate (CID 109281638) is methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnc(C(=O)NCc2ccc(F)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate?
The InChIKey is MMPSQLFUSVEZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-28-20(27)15-4-2-3-5-16(15)25-18-12-22-17(11-23-18)19(26)24-10-13-6-8-14(21)9-7-13/h2-9,11-12H,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate?
methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109281638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).