[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane

C16H14F3N5OS — CID 144540368

IUPAC[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
SMILESCC.[H]/N=C(\c1cnc2c(n1)c(C=O)cn2SF)c1c(N)cc(F)cc1F
InChIInChI=1S/C14H8F3N5OS.C2H6/c15-7-1-8(16)11(9(18)2-7)12(19)10-3-20-14-13(21-10)6(5-23)4-22(14)24-17;1-2/h1-5,19H,18H2;1-2H3/b19-12+;
InChIKeyDQWDXPHNFVMURE-NNTHFVATSA-N
MW381.38 g/mol
LogP3.93
Rot. Bonds4

About [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane

[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane (PubChem CID 144540368) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
PubChem CID144540368
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane
SMILESCC.[H]/N=C(\c1cnc2c(n1)c(C=O)cn2SF)c1c(N)cc(F)cc1F
InChIInChI=1S/C14H8F3N5OS.C2H6/c15-7-1-8(16)11(9(18)2-7)12(19)10-3-20-14-13(21-10)6(5-23)4-22(14)24-17;1-2/h1-5,19H,18H2;1-2H3/b19-12+;
InChIKeyDQWDXPHNFVMURE-NNTHFVATSA-N
XLogP3.93
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The IUPAC name of [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane (CID 144540368) is [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane.
What is the SMILES notation for [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The canonical SMILES for [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane is CC.[H]/N=C(\c1cnc2c(n1)c(C=O)cn2SF)c1c(N)cc(F)cc1F.
What is the InChIKey of [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
The InChIKey is DQWDXPHNFVMURE-NNTHFVATSA-N. The full InChI is InChI=1S/C14H8F3N5OS.C2H6/c15-7-1-8(16)11(9(18)2-7)12(19)10-3-20-14-13(21-10)6(5-23)4-22(14)24-17;1-2/h1-5,19H,18H2;1-2H3/b19-12+;.
What are the key properties of [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane?
[2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane has a molecular weight of 381.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-4,6-difluorobenzenecarboximidoyl)-7-formylpyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite;ethane is sourced from PubChem (CID 144540368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).