3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine

C28H28N6O2S — CID 72943450

IUPAC3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-32-11-13-34(14-12-32)37(35,36)25-9-7-22(8-10-25)23-15-26-27(18-30-28(26)29-16-23)24-17-31-33(20-24)19-21-5-3-2-4-6-21/h2-10,15-18,20H,11-14,19H2,1H3,(H,29,30)
InChIKeyONXFJSRVNJARGU-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.08
Rot. Bonds6

About 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine

3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 72943450) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID72943450
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-32-11-13-34(14-12-32)37(35,36)25-9-7-22(8-10-25)23-15-26-27(18-30-28(26)29-16-23)24-17-31-33(20-24)19-21-5-3-2-4-6-21/h2-10,15-18,20H,11-14,19H2,1H3,(H,29,30)
InChIKeyONXFJSRVNJARGU-UHFFFAOYSA-N
XLogP4.08
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine (CID 72943450) is 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine is CN1CCN(S(=O)(=O)c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)cc2)CC1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ONXFJSRVNJARGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-32-11-13-34(14-12-32)37(35,36)25-9-7-22(8-10-25)23-15-26-27(18-30-28(26)29-16-23)24-17-31-33(20-24)19-21-5-3-2-4-6-21/h2-10,15-18,20H,11-14,19H2,1H3,(H,29,30).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 512.64 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 72943450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).