2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

C26H24F4N4O3 — CID 158036194

About 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158036194) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158036194
• Molecular Formula: C26H24F4N4O3
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
• SMILES: O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccc(N5CCOCC5)c(F)c4)c3)cc21.O=CC(F)(F)F
• InChI: InChI=1S/C24H23FN4O2.C2HF3O/c25-20-13-16(2-4-23(20)29-9-11-31-12-10-29)1-3-18-14-17(5-7-26-18)22-15-19-21(28-22)6-8-27-24(19)30;3-2(4,5)1-6/h1-5,7,13-15,28H,6,8-12H2,(H,27,30);1H/b3-1+
• InChIKey: FHTRREDTRIFXTD-KSMVGCCESA-N
• XLogP: 4.26
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (CID 158036194) is 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccc(N5CCOCC5)c(F)c4)c3)cc21.O=CC(F)(F)F.

What is the InChIKey of 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is FHTRREDTRIFXTD-KSMVGCCESA-N. The full InChI is InChI=1S/C24H23FN4O2.C2HF3O/c25-20-13-16(2-4-23(20)29-9-11-31-12-10-29)1-3-18-14-17(5-7-26-18)22-15-19-21(28-22)6-8-27-24(19)30;3-2(4,5)1-6/h1-5,7,13-15,28H,6,8-12H2,(H,27,30);1H/b3-1+;.

What are the key properties of 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?

2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 516.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(3-fluoro-4-morpholin-4-ylphenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).