methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate

C25H23FN4O4 — CID 118045295

IUPACmethyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CN(Cc4ccc(OC)cc4)C(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C25H23FN4O4/c1-33-18-7-3-15(4-8-18)13-30-14-17(6-10-22(30)31)21-12-28-24(27)23(29-21)16-5-9-19(20(26)11-16)25(32)34-2/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H2,27,28)
InChIKeyYYGFCTWHZMXNGE-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.82
Rot. Bonds6

About methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate

methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045295) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045295
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Namemethyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CN(Cc4ccc(OC)cc4)C(=O)CC3)cnc2N)cc1F
InChIInChI=1S/C25H23FN4O4/c1-33-18-7-3-15(4-8-18)13-30-14-17(6-10-22(30)31)21-12-28-24(27)23(29-21)16-5-9-19(20(26)11-16)25(32)34-2/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H2,27,28)
InChIKeyYYGFCTWHZMXNGE-UHFFFAOYSA-N
XLogP3.82
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate (CID 118045295) is methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3=CN(Cc4ccc(OC)cc4)C(=O)CC3)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is YYGFCTWHZMXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-33-18-7-3-15(4-8-18)13-30-14-17(6-10-22(30)31)21-12-28-24(27)23(29-21)16-5-9-19(20(26)11-16)25(32)34-2/h3-5,7-9,11-12,14H,6,10,13H2,1-2H3,(H2,27,28).
What are the key properties of methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 462.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-[1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydropyridin-5-yl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).