ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate

C17H19F2N3O4 — CID 139465750

IUPACethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(O)(CO)C(F)F)ccc2C)cnc1N
InChIInChI=1S/C17H19F2N3O4/c1-3-26-15(24)13-14(20)21-7-12(22-13)11-6-10(5-4-9(11)2)17(25,8-23)16(18)19/h4-7,16,23,25H,3,8H2,1-2H3,(H2,20,21)
InChIKeyLEWPEBPQZRATIL-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.66
Rot. Bonds6

About ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate

ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate (PubChem CID 139465750) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate
PubChem CID139465750
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Nameethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(O)(CO)C(F)F)ccc2C)cnc1N
InChIInChI=1S/C17H19F2N3O4/c1-3-26-15(24)13-14(20)21-7-12(22-13)11-6-10(5-4-9(11)2)17(25,8-23)16(18)19/h4-7,16,23,25H,3,8H2,1-2H3,(H2,20,21)
InChIKeyLEWPEBPQZRATIL-UHFFFAOYSA-N
XLogP1.66
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate (CID 139465750) is ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(O)(CO)C(F)F)ccc2C)cnc1N.
What is the InChIKey of ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate?
The InChIKey is LEWPEBPQZRATIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-3-26-15(24)13-14(20)21-7-12(22-13)11-6-10(5-4-9(11)2)17(25,8-23)16(18)19/h4-7,16,23,25H,3,8H2,1-2H3,(H2,20,21).
What are the key properties of ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate?
ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-methylphenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 139465750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).