2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

C20H14Cl2F3N3O2 — CID 160564268

IUPAC2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1NCCc2[nH]c(-c3ccnc(-c4ccc(Cl)c(Cl)c4)c3)cc21.O=CC(F)(F)F
InChIInChI=1S/C18H13Cl2N3O.C2HF3O/c19-13-2-1-10(7-14(13)20)16-8-11(3-5-21-16)17-9-12-15(23-17)4-6-22-18(12)24;3-2(4,5)1-6/h1-3,5,7-9,23H,4,6H2,(H,22,24);1H
InChIKeyQZSIMTLIORYAHV-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.08
Rot. Bonds2

About 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde

2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 160564268) has the molecular formula C20H14Cl2F3N3O2 and a molecular weight of 456.25 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
PubChem CID160564268
Molecular FormulaC20H14Cl2F3N3O2
Molecular Weight456.25 g/mol
Exact Mass455.04
IUPAC Name2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
SMILESO=C1NCCc2[nH]c(-c3ccnc(-c4ccc(Cl)c(Cl)c4)c3)cc21.O=CC(F)(F)F
InChIInChI=1S/C18H13Cl2N3O.C2HF3O/c19-13-2-1-10(7-14(13)20)16-8-11(3-5-21-16)17-9-12-15(23-17)4-6-22-18(12)24;3-2(4,5)1-6/h1-3,5,7-9,23H,4,6H2,(H,22,24);1H
InChIKeyQZSIMTLIORYAHV-UHFFFAOYSA-N
XLogP5.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde (CID 160564268) is 2-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is O=C1NCCc2[nH]c(-c3ccnc(-c4ccc(Cl)c(Cl)c4)c3)cc21.O=CC(F)(F)F.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is QZSIMTLIORYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O.C2HF3O/c19-13-2-1-10(7-14(13)20)16-8-11(3-5-21-16)17-9-12-15(23-17)4-6-22-18(12)24;3-2(4,5)1-6/h1-3,5,7-9,23H,4,6H2,(H,22,24);1H.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde?
2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 456.25 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160564268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).