3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile

C43H33N5O3S — CID 71143564

IUPAC3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc(C#N)c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-23-21-30(22-24-36)37-26-45-41-40(46-37)38(47-27-32-14-12-13-31(25-44)39(32)42(47)49)28-48(41)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-24,26,28-29H,27H2,1-2H3
InChIKeyCHKJNLVNNMUMHH-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.15
Rot. Bonds8

About 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile

3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile (PubChem CID 71143564) has the molecular formula C43H33N5O3S and a molecular weight of 699.84 g/mol. Its IUPAC name is 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile
PubChem CID71143564
Molecular FormulaC43H33N5O3S
Molecular Weight699.84 g/mol
Exact Mass699.23
IUPAC Name3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc(C#N)c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-23-21-30(22-24-36)37-26-45-41-40(46-37)38(47-27-32-14-12-13-31(25-44)39(32)42(47)49)28-48(41)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-24,26,28-29H,27H2,1-2H3
InChIKeyCHKJNLVNNMUMHH-UHFFFAOYSA-N
XLogP8.15
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile?
The IUPAC name of 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile (CID 71143564) is 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile.
What is the SMILES notation for 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile?
The canonical SMILES for 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cccc(C#N)c4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile?
The InChIKey is CHKJNLVNNMUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-23-21-30(22-24-36)37-26-45-41-40(46-37)38(47-27-32-14-12-13-31(25-44)39(32)42(47)49)28-48(41)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-24,26,28-29H,27H2,1-2H3.
What are the key properties of 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile?
3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile has a molecular weight of 699.84 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-1H-isoindole-4-carbonitrile is sourced from PubChem (CID 71143564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).