1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C24H16ClFN4O — CID 129135169

IUPAC1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)ccn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-19-3-1-2-15(8-19)14-30-7-6-16(10-23(30)31)21-13-29-24-20(21)9-18(12-28-24)17-4-5-22(26)27-11-17/h1-13H,14H2,(H,28,29)
InChIKeyVRQJMUPQUZTYFD-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.29
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 129135169) has the molecular formula C24H16ClFN4O and a molecular weight of 430.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID129135169
Molecular FormulaC24H16ClFN4O
Molecular Weight430.87 g/mol
Exact Mass430.10
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)ccn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H16ClFN4O/c25-19-3-1-2-15(8-19)14-30-7-6-16(10-23(30)31)21-13-29-24-20(21)9-18(12-28-24)17-4-5-22(26)27-11-17/h1-13H,14H2,(H,28,29)
InChIKeyVRQJMUPQUZTYFD-UHFFFAOYSA-N
XLogP5.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 129135169) is 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)ccn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is VRQJMUPQUZTYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O/c25-19-3-1-2-15(8-19)14-30-7-6-16(10-23(30)31)21-13-29-24-20(21)9-18(12-28-24)17-4-5-22(26)27-11-17/h1-13H,14H2,(H,28,29).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 430.87 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 129135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).