[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

C25H23FN4O2 — CID 56658320

IUPAC[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIInChI=1S/C25H23FN4O2/c1-17-7-5-11-20(26)22(17)32-25-21(24(31)29-15-13-27-14-16-29)19-10-6-12-28-23(19)30(25)18-8-3-2-4-9-18/h2-12,27H,13-16H2,1H3
InChIKeyJDCGDQRYILBLKZ-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.31
Rot. Bonds4

About [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56658320) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56658320
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
InChIInChI=1S/C25H23FN4O2/c1-17-7-5-11-20(26)22(17)32-25-21(24(31)29-15-13-27-14-16-29)19-10-6-12-28-23(19)30(25)18-8-3-2-4-9-18/h2-12,27H,13-16H2,1H3
InChIKeyJDCGDQRYILBLKZ-UHFFFAOYSA-N
XLogP4.31
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56658320) is [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1.
What is the InChIKey of [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is JDCGDQRYILBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-17-7-5-11-20(26)22(17)32-25-21(24(31)29-15-13-27-14-16-29)19-10-6-12-28-23(19)30(25)18-8-3-2-4-9-18/h2-12,27H,13-16H2,1H3.
What are the key properties of [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 430.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-6-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56658320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).