3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide

C13H8F2N6O3 — CID 72721112

IUPAC3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide
SMILESNc1nccnc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C13H8F2N6O3/c14-13(15)23-7-3-5-6(4-8(7)24-13)20-12(19-5)21-11(22)9-10(16)18-2-1-17-9/h1-4H,(H2,16,18)(H2,19,20,21,22)
InChIKeyIVUQEATWRVZZDD-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.51
Rot. Bonds2

About 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide

3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide (PubChem CID 72721112) has the molecular formula C13H8F2N6O3 and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide
PubChem CID72721112
Molecular FormulaC13H8F2N6O3
Molecular Weight334.24 g/mol
Exact Mass334.06
IUPAC Name3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide
SMILESNc1nccnc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C13H8F2N6O3/c14-13(15)23-7-3-5-6(4-8(7)24-13)20-12(19-5)21-11(22)9-10(16)18-2-1-17-9/h1-4H,(H2,16,18)(H2,19,20,21,22)
InChIKeyIVUQEATWRVZZDD-UHFFFAOYSA-N
XLogP1.51
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide (CID 72721112) is 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide is Nc1nccnc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.
What is the InChIKey of 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide?
The InChIKey is IVUQEATWRVZZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N6O3/c14-13(15)23-7-3-5-6(4-8(7)24-13)20-12(19-5)21-11(22)9-10(16)18-2-1-17-9/h1-4H,(H2,16,18)(H2,19,20,21,22).
What are the key properties of 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide?
3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide has a molecular weight of 334.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 72721112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).