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

C32H29FN4O2 — CID 53346499

IUPAC[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
InChIInChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3
InChIKeyUIBPLELQTBSRIZ-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.90
Rot. Bonds6

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

[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 53346499) has the molecular formula C32H29FN4O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID53346499
Molecular FormulaC32H29FN4O2
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC Name[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
InChIInChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3
InChIKeyUIBPLELQTBSRIZ-UHFFFAOYSA-N
XLogP5.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 53346499) is [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1.
What is the InChIKey of [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is UIBPLELQTBSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3.
What are the key properties of [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 520.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 53346499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).