1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C23H20BrFN4O2 — CID 135332438

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C23H20BrFN4O2/c24-20-9-15(1-2-21(20)25)14-29-4-3-16(10-22(29)30)19-13-27-23-18(19)11-17(12-26-23)28-5-7-31-8-6-28/h1-4,9-13H,5-8,14H2,(H,26,27)
InChIKeyZNGVWBAFLIVDOF-UHFFFAOYSA-N
MW483.34 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 135332438) has the molecular formula C23H20BrFN4O2 and a molecular weight of 483.34 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID135332438
Molecular FormulaC23H20BrFN4O2
Molecular Weight483.34 g/mol
Exact Mass482.08
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C23H20BrFN4O2/c24-20-9-15(1-2-21(20)25)14-29-4-3-16(10-22(29)30)19-13-27-23-18(19)11-17(12-26-23)28-5-7-31-8-6-28/h1-4,9-13H,5-8,14H2,(H,26,27)
InChIKeyZNGVWBAFLIVDOF-UHFFFAOYSA-N
XLogP4.18
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 135332438) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is ZNGVWBAFLIVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O2/c24-20-9-15(1-2-21(20)25)14-29-4-3-16(10-22(29)30)19-13-27-23-18(19)11-17(12-26-23)28-5-7-31-8-6-28/h1-4,9-13H,5-8,14H2,(H,26,27).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 483.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 135332438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).