[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone

C27H27FN4O2 — CID 44158795

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-5-methoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCC1=C(C=CC=C1F)CC2=C(C3=C(N2C4=CC=CC=C4)C=CC(=N3)OC)C(=O)N5CCNCC5
InChIInChI=1S/C27H27FN4O2/c1-18-19(7-6-10-21(18)28)17-23-25(27(33)31-15-13-29-14-16-31)26-22(11-12-24(30-26)34-2)32(23)20-8-4-3-5-9-20/h3-12,29H,13-17H2,1-2H3
InChIKeyWGWZYKGBZQQQMG-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.20
Rot. Bonds5

About [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone

[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (PubChem CID 44158795) has the molecular formula C27H27FN4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-5-methoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone
PubChem CID44158795
Molecular FormulaC27H27FN4O2
Molecular Weight458.50 g/mol
Exact Mass458.21
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-5-methoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCC1=C(C=CC=C1F)CC2=C(C3=C(N2C4=CC=CC=C4)C=CC(=N3)OC)C(=O)N5CCNCC5
InChIInChI=1S/C27H27FN4O2/c1-18-19(7-6-10-21(18)28)17-23-25(27(33)31-15-13-29-14-16-31)26-22(11-12-24(30-26)34-2)32(23)20-8-4-3-5-9-20/h3-12,29H,13-17H2,1-2H3
InChIKeyWGWZYKGBZQQQMG-UHFFFAOYSA-N
XLogP4.20
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity684

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone?
The IUPAC name of [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (CID 44158795) is [2-[(3-fluoro-2-methylphenyl)methyl]-5-methoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone?
The canonical SMILES for [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone is CC1=C(C=CC=C1F)CC2=C(C3=C(N2C4=CC=CC=C4)C=CC(=N3)OC)C(=O)N5CCNCC5.
What is the InChIKey of [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone?
The InChIKey is WGWZYKGBZQQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-18-19(7-6-10-21(18)28)17-23-25(27(33)31-15-13-29-14-16-31)26-22(11-12-24(30-26)34-2)32(23)20-8-4-3-5-9-20/h3-12,29H,13-17H2,1-2H3.
What are the key properties of [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone?
[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone has a molecular weight of 458.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone is sourced from PubChem (CID 44158795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).