[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

C25H22ClFN4O2 — CID 56678526

IUPAC[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C25H22ClFN4O2/c1-16-7-8-17(27)15-20(16)33-25-21(24(32)30-13-11-28-12-14-30)19-9-10-29-23(26)22(19)31(25)18-5-3-2-4-6-18/h2-10,15,28H,11-14H2,1H3
InChIKeyUJEJPGBJIHYJAE-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.96
Rot. Bonds4

About [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone

[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56678526) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56678526
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
InChIInChI=1S/C25H22ClFN4O2/c1-16-7-8-17(27)15-20(16)33-25-21(24(32)30-13-11-28-12-14-30)19-9-10-29-23(26)22(19)31(25)18-5-3-2-4-6-18/h2-10,15,28H,11-14H2,1H3
InChIKeyUJEJPGBJIHYJAE-UHFFFAOYSA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56678526) is [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1.
What is the InChIKey of [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is UJEJPGBJIHYJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-16-7-8-17(27)15-20(16)33-25-21(24(32)30-13-11-28-12-14-30)19-9-10-29-23(26)22(19)31(25)18-5-3-2-4-6-18/h2-10,15,28H,11-14H2,1H3.
What are the key properties of [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 464.93 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56678526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).