N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine

C28H26ClF5N6O3 — CID 166482710

About N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine

N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine (PubChem CID 166482710) has the molecular formula C28H26ClF5N6O3 and a molecular weight of 625.00 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine.

Molecular Properties

• Compound Name: N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine
• PubChem CID: 166482710
• Molecular Formula: C28H26ClF5N6O3
• Molecular Weight: 625.00 g/mol
• Exact Mass: 624.17
• IUPAC Name: N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine
• SMILES: CNCC/N=C/C=C\N.O=Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C22H13ClF5N3O3.C6H13N3/c23-16-2-1-12(24)6-15(16)19-20-17(7-14(9-32)31(20)8-18(33)30-19)29-21(34)10-3-11(22(26,27)28)5-13(25)4-10;1-8-5-6-9-4-2-3-7/h1-7,9,19H,8H2,(H,29,34)(H,30,33);2-4,8H,5-7H2,1H3/b;3-2-,9-4+
• InChIKey: SNQWFQYZBXPLNA-DERMOCGJSA-N
• XLogP: 4.47
• TPSA: 130.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.00
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine?

The IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine (CID 166482710) is N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine.

What is the SMILES notation for N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine?

The canonical SMILES for N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine is CNCC/N=C/C=C\N.O=Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine?

The InChIKey is SNQWFQYZBXPLNA-DERMOCGJSA-N. The full InChI is InChI=1S/C22H13ClF5N3O3.C6H13N3/c23-16-2-1-12(24)6-15(16)19-20-17(7-14(9-32)31(20)8-18(33)30-19)29-21(34)10-3-11(22(26,27)28)5-13(25)4-10;1-8-5-6-9-4-2-3-7/h1-7,9,19H,8H2,(H,29,34)(H,30,33);2-4,8H,5-7H2,1H3/b;3-2-,9-4+.

What are the key properties of N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine?

N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine has a molecular weight of 625.00 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine is sourced from PubChem (CID 166482710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).