2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile

C22H21N5O2S — CID 91138179

IUPAC2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)n2cc(N3CCN4C=CCC4C3)c3ncccc32)c1
InChIInChI=1S/C22H21N5O2S/c1-16-6-7-17(13-23)21(12-16)30(28,29)27-15-20(22-19(27)5-2-8-24-22)26-11-10-25-9-3-4-18(25)14-26/h2-3,5-9,12,15,18H,4,10-11,14H2,1H3
InChIKeyRQOBFYPBEXVLEB-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.86
Rot. Bonds3

About 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile

2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 91138179) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile
PubChem CID91138179
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)n2cc(N3CCN4C=CCC4C3)c3ncccc32)c1
InChIInChI=1S/C22H21N5O2S/c1-16-6-7-17(13-23)21(12-16)30(28,29)27-15-20(22-19(27)5-2-8-24-22)26-11-10-25-9-3-4-18(25)14-26/h2-3,5-9,12,15,18H,4,10-11,14H2,1H3
InChIKeyRQOBFYPBEXVLEB-UHFFFAOYSA-N
XLogP2.86
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile with MolForge

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Related Compounds

1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
CID 160950406
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 46179326
1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159543886
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
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2-[1-(4-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;formic acid
CID 158289704
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 79170479
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CID 62301953
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015
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CID 62306632

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile (CID 91138179) is 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)c(S(=O)(=O)n2cc(N3CCN4C=CCC4C3)c3ncccc32)c1.
What is the InChIKey of 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is RQOBFYPBEXVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-16-6-7-17(13-23)21(12-16)30(28,29)27-15-20(22-19(27)5-2-8-24-22)26-11-10-25-9-3-4-18(25)14-26/h2-3,5-9,12,15,18H,4,10-11,14H2,1H3.
What are the key properties of 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile?
2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 419.51 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 91138179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).