2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

C24H20F3N3O3 — CID 159965383

IUPAC2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C\C=C\c4ccccc4)c3)cc21
InChIInChI=1S/C22H19N3O.C2HF3O2/c26-22-19-15-21(25-20(19)11-13-24-22)17-10-12-23-18(14-17)9-5-4-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-10,12,14-15,25H,11,13H2,(H,24,26);(H,6,7)/b8-4+,9-5-;
InChIKeyZHSOOUCOHKIKMB-FREHPNOQSA-N
MW455.44 g/mol
LogP4.72
Rot. Bonds4

About 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid

2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 159965383) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
PubChem CID159965383
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C\C=C\c4ccccc4)c3)cc21
InChIInChI=1S/C22H19N3O.C2HF3O2/c26-22-19-15-21(25-20(19)11-13-24-22)17-10-12-23-18(14-17)9-5-4-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-10,12,14-15,25H,11,13H2,(H,24,26);(H,6,7)/b8-4+,9-5-;
InChIKeyZHSOOUCOHKIKMB-FREHPNOQSA-N
XLogP4.72
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[2-[2-[2-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652967
2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 159360603
2-[2-[2-(2-fluorophenyl)ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72653061
2-[2-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 161492989
2-[2-[(E)-2-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 87958665
2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 87959696
2-[2-[[methyl(phenyl)hydrazinylidene]methyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72653082
2-[2-[(E)-2-[3-(2-morpholin-4-ylethyl)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;3,3,3-trifluoroprop-1-en-2-ol
CID 162107672
4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzoic acid
CID 16720315
tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
CID 72652990
2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90691473
2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
CID 91031351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid (CID 159965383) is 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCc2[nH]c(-c3ccnc(/C=C\C=C\c4ccccc4)c3)cc21.
What is the InChIKey of 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZHSOOUCOHKIKMB-FREHPNOQSA-N. The full InChI is InChI=1S/C22H19N3O.C2HF3O2/c26-22-19-15-21(25-20(19)11-13-24-22)17-10-12-23-18(14-17)9-5-4-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-10,12,14-15,25H,11,13H2,(H,24,26);(H,6,7)/b8-4+,9-5-;.
What are the key properties of 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid?
2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159965383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).