2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

About 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126606184) has the molecular formula C21H18F4N8O and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name	2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID	126606184
Molecular Formula	C21H18F4N8O
Molecular Weight	474.42 g/mol
Exact Mass	474.15
IUPAC Name	2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES	[H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ncc(C(F)(F)F)[nH]3)c2n1)c1ccc(F)cc1NC
InChI	InChI=1S/C21H18F4N8O/c1-9(18-30-8-15(33-18)21(23,24)25)31-20(34)12-6-28-19-17(12)32-14(7-29-19)16(26)11-4-3-10(22)5-13(11)27-2/h3-9,26-27H,1-2H3,(H,28,29)(H,30,33)(H,31,34)/b26-16-
InChIKey	JGGXLKOJXWUNLL-QQXSKIMKSA-N
XLogP	3.79
TPSA	135.23 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.42
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126606184) is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC(C)c3ncc(C(F)(F)F)[nH]3)c2n1)c1ccc(F)cc1NC.

What is the InChIKey of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is JGGXLKOJXWUNLL-QQXSKIMKSA-N. The full InChI is InChI=1S/C21H18F4N8O/c1-9(18-30-8-15(33-18)21(23,24)25)31-20(34)12-6-28-19-17(12)32-14(7-29-19)16(26)11-4-3-10(22)5-13(11)27-2/h3-9,26-27H,1-2H3,(H,28,29)(H,30,33)(H,31,34)/b26-16-.

What are the key properties of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126606184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).