4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

C28H24N6O — CID 139422905

IUPAC4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1
InChIInChI=1S/C28H24N6O/c1-34-18-22(16-32-34)25-12-11-23-24(17-31-28(23)33-25)27(35)26(21-5-3-2-4-6-21)30-14-13-19-7-9-20(15-29)10-8-19/h2-12,16-18,26,30H,13-14H2,1H3,(H,31,33)/t26-/m0/s1
InChIKeyHGYKTRJMLUZZLV-SANMLTNESA-N
MW460.54 g/mol
LogP4.59
Rot. Bonds8

About 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139422905) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
PubChem CID139422905
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1
InChIInChI=1S/C28H24N6O/c1-34-18-22(16-32-34)25-12-11-23-24(17-31-28(23)33-25)27(35)26(21-5-3-2-4-6-21)30-14-13-19-7-9-20(15-29)10-8-19/h2-12,16-18,26,30H,13-14H2,1H3,(H,31,33)/t26-/m0/s1
InChIKeyHGYKTRJMLUZZLV-SANMLTNESA-N
XLogP4.59
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile 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 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139422905) is 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3n2)cn1.
What is the InChIKey of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The InChIKey is HGYKTRJMLUZZLV-SANMLTNESA-N. The full InChI is InChI=1S/C28H24N6O/c1-34-18-22(16-32-34)25-12-11-23-24(17-31-28(23)33-25)27(35)26(21-5-3-2-4-6-21)30-14-13-19-7-9-20(15-29)10-8-19/h2-12,16-18,26,30H,13-14H2,1H3,(H,31,33)/t26-/m0/s1.
What are the key properties of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139422905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).