ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate

C20H16F2N4O3 — CID 11603658

IUPACethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C20H16F2N4O3/c1-3-29-20(28)12-5-4-11(2)13(6-12)16-9-25-17(10-24-16)26-19(27)18-14(21)7-23-8-15(18)22/h4-10H,3H2,1-2H3,(H,25,26,27)
InChIKeyRGIWWXRNXJSDPU-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.55
Rot. Bonds5

About ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate

ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate (PubChem CID 11603658) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate
PubChem CID11603658
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C20H16F2N4O3/c1-3-29-20(28)12-5-4-11(2)13(6-12)16-9-25-17(10-24-16)26-19(27)18-14(21)7-23-8-15(18)22/h4-10H,3H2,1-2H3,(H,25,26,27)
InChIKeyRGIWWXRNXJSDPU-UHFFFAOYSA-N
XLogP3.55
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate (CID 11603658) is ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1.
What is the InChIKey of ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate?
The InChIKey is RGIWWXRNXJSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-3-29-20(28)12-5-4-11(2)13(6-12)16-9-25-17(10-24-16)26-19(27)18-14(21)7-23-8-15(18)22/h4-10H,3H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate?
ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate has a molecular weight of 398.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-4-methylbenzoate is sourced from PubChem (CID 11603658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).