2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C16H13F2N5O3 — CID 89424950

IUPAC2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1cc(OC(F)F)ccc1NC
InChIInChI=1S/C16H13F2N5O3/c1-20-10-3-2-7(26-16(17)18)4-8(10)12(19)11-6-22-14-13(23-11)9(5-21-14)15(24)25/h2-6,16,19-20H,1H3,(H,21,22)(H,24,25)/b19-12-
InChIKeyWMWCFXCPMKNWNF-UNOMPAQXSA-N
MW361.31 g/mol
LogP2.72
Rot. Bonds6

About 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 89424950) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID89424950
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1cc(OC(F)F)ccc1NC
InChIInChI=1S/C16H13F2N5O3/c1-20-10-3-2-7(26-16(17)18)4-8(10)12(19)11-6-22-14-13(23-11)9(5-21-14)15(24)25/h2-6,16,19-20H,1H3,(H,21,22)(H,24,25)/b19-12-
InChIKeyWMWCFXCPMKNWNF-UNOMPAQXSA-N
XLogP2.72
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 89424950) is 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is [H]/N=C(\c1cnc2[nH]cc(C(=O)O)c2n1)c1cc(OC(F)F)ccc1NC.
What is the InChIKey of 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is WMWCFXCPMKNWNF-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-20-10-3-2-7(26-16(17)18)4-8(10)12(19)11-6-22-14-13(23-11)9(5-21-14)15(24)25/h2-6,16,19-20H,1H3,(H,21,22)(H,24,25)/b19-12-.
What are the key properties of 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 361.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 89424950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).