2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide

C33H34F7N9O3 — CID 172961157

About 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide

2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 172961157) has the molecular formula C33H34F7N9O3 and a molecular weight of 737.68 g/mol. Its IUPAC name is 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide
• PubChem CID: 172961157
• Molecular Formula: C33H34F7N9O3
• Molecular Weight: 737.68 g/mol
• Exact Mass: 737.27
• IUPAC Name: 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide
• SMILES: CCc1ccc(/C(N)=N/O)c(F)c1F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)c(F)c1F
• InChI: InChI=1S/C24H24F5N7O2.C9H10F2N2O/c1-11(2)35-22-23(38)36(17(9-34-22)13-5-14(24(27,28)29)7-15(30)6-13)10-18(37)33-8-12-3-4-16(21(31)32)20(26)19(12)25;1-2-5-3-4-6(9(12)13-14)8(11)7(5)10/h3-7,9,11H,8,10,30H2,1-2H3,(H3,31,32)(H,33,37)(H,34,35);3-4,14H,2H2,1H3,(H2,12,13)
• InChIKey: FYTYGTZCAUELQH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 210.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide (CID 172961157) is 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide is CCc1ccc(/C(N)=N/O)c(F)c1F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(F)(F)F)c3)cnc(NC(C)C)c2=O)c(F)c1F.

What is the InChIKey of 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide?

The InChIKey is FYTYGTZCAUELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N7O2.C9H10F2N2O/c1-11(2)35-22-23(38)36(17(9-34-22)13-5-14(24(27,28)29)7-15(30)6-13)10-18(37)33-8-12-3-4-16(21(31)32)20(26)19(12)25;1-2-5-3-4-6(9(12)13-14)8(11)7(5)10/h3-7,9,11H,8,10,30H2,1-2H3,(H3,31,32)(H,33,37)(H,34,35);3-4,14H,2H2,1H3,(H2,12,13).

What are the key properties of 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide?

2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 737.68 g/mol, XLogP of 4.83, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoyl-2,3-difluorophenyl)methyl]acetamide;4-ethyl-2,3-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 172961157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).