methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate

C15H13F2N5O2 — CID 171063594

IUPACmethyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc3c2ncn3C)c(C(F)F)nc1N
InChIInChI=1S/C15H13F2N5O2/c1-22-6-19-9-7(4-3-5-8(9)22)10-11(13(16)17)21-14(18)12(20-10)15(23)24-2/h3-6,13H,1-2H3,(H2,18,21)
InChIKeyXQRGHWKTAJCBBQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate

methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate (PubChem CID 171063594) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
PubChem CID171063594
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc3c2ncn3C)c(C(F)F)nc1N
InChIInChI=1S/C15H13F2N5O2/c1-22-6-19-9-7(4-3-5-8(9)22)10-11(13(16)17)21-14(18)12(20-10)15(23)24-2/h3-6,13H,1-2H3,(H2,18,21)
InChIKeyXQRGHWKTAJCBBQ-UHFFFAOYSA-N
XLogP2.34
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate (CID 171063594) is methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cccc3c2ncn3C)c(C(F)F)nc1N.
What is the InChIKey of methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
The InChIKey is XQRGHWKTAJCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-22-6-19-9-7(4-3-5-8(9)22)10-11(13(16)17)21-14(18)12(20-10)15(23)24-2/h3-6,13H,1-2H3,(H2,18,21).
What are the key properties of methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate?
methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(difluoromethyl)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 171063594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).