2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C20H20ClFN4O — CID 134807014

IUPAC2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(F)c(Cl)c4)cc23)CC1
InChIInChI=1S/C20H20ClFN4O/c1-25-4-6-26(7-5-25)19(27)10-15-12-24-20-16(15)8-14(11-23-20)13-2-3-18(22)17(21)9-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24)
InChIKeyOBERZSWHROLTSH-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.34
Rot. Bonds3

About 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 134807014) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID134807014
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(F)c(Cl)c4)cc23)CC1
InChIInChI=1S/C20H20ClFN4O/c1-25-4-6-26(7-5-25)19(27)10-15-12-24-20-16(15)8-14(11-23-20)13-2-3-18(22)17(21)9-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24)
InChIKeyOBERZSWHROLTSH-UHFFFAOYSA-N
XLogP3.34
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 134807014) is 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2c[nH]c3ncc(-c4ccc(F)c(Cl)c4)cc23)CC1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OBERZSWHROLTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-25-4-6-26(7-5-25)19(27)10-15-12-24-20-16(15)8-14(11-23-20)13-2-3-18(22)17(21)9-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24).
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 386.86 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134807014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).