4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

C25H24ClFN4O — CID 53251593

IUPAC4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)cc1F
InChIInChI=1S/C25H24ClFN4O/c1-30-24(16-3-6-18(7-4-16)31-13-11-28-12-14-31)22(23-19(26)9-10-29-25(23)30)17-5-8-21(32-2)20(27)15-17/h3-10,15,28H,11-14H2,1-2H3
InChIKeyZULJPQYQINHGHU-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.12
Rot. Bonds4

About 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 53251593) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID53251593
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC Name4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)cc1F
InChIInChI=1S/C25H24ClFN4O/c1-30-24(16-3-6-18(7-4-16)31-13-11-28-12-14-31)22(23-19(26)9-10-29-25(23)30)17-5-8-21(32-2)20(27)15-17/h3-10,15,28H,11-14H2,1-2H3
InChIKeyZULJPQYQINHGHU-UHFFFAOYSA-N
XLogP5.12
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 53251593) is 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is COc1ccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)cc1F.
What is the InChIKey of 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is ZULJPQYQINHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c1-30-24(16-3-6-18(7-4-16)31-13-11-28-12-14-31)22(23-19(26)9-10-29-25(23)30)17-5-8-21(32-2)20(27)15-17/h3-10,15,28H,11-14H2,1-2H3.
What are the key properties of 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 450.95 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-fluoro-4-methoxyphenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53251593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).