1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone

C16H14FN5O — CID 126605934

IUPAC1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
SMILES[H]/N=C(\c1cnc2[nH]cc(C(C)=O)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C16H14FN5O/c1-8(23)11-6-20-16-15(11)22-13(7-21-16)14(18)10-4-3-9(17)5-12(10)19-2/h3-7,18-19H,1-2H3,(H,20,21)/b18-14-
InChIKeyVPKSOSBHVSWGIU-JXAWBTAJSA-N
MW311.32 g/mol
LogP2.76
Rot. Bonds4

About 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone

1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone (PubChem CID 126605934) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
PubChem CID126605934
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone
SMILES[H]/N=C(\c1cnc2[nH]cc(C(C)=O)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C16H14FN5O/c1-8(23)11-6-20-16-15(11)22-13(7-21-16)14(18)10-4-3-9(17)5-12(10)19-2/h3-7,18-19H,1-2H3,(H,20,21)/b18-14-
InChIKeyVPKSOSBHVSWGIU-JXAWBTAJSA-N
XLogP2.76
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The IUPAC name of 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone (CID 126605934) is 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone.
What is the SMILES notation for 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The canonical SMILES for 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone is [H]/N=C(\c1cnc2[nH]cc(C(C)=O)c2n1)c1ccc(F)cc1NC.
What is the InChIKey of 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
The InChIKey is VPKSOSBHVSWGIU-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H14FN5O/c1-8(23)11-6-20-16-15(11)22-13(7-21-16)14(18)10-4-3-9(17)5-12(10)19-2/h3-7,18-19H,1-2H3,(H,20,21)/b18-14-.
What are the key properties of 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone?
1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone has a molecular weight of 311.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethanone is sourced from PubChem (CID 126605934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).