[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone

C22H22N6O3S — CID 24748866

IUPAC[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-15-14-27(22(29)16-5-3-2-4-6-16)11-12-28(15)32(30,31)19-13-24-20-17(19)7-9-23-21(20)18-8-10-25-26-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyBGBYYLQBZCCHMG-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.49
Rot. Bonds4

About [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone

[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 24748866) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24748866
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-15-14-27(22(29)16-5-3-2-4-6-16)11-12-28(15)32(30,31)19-13-24-20-17(19)7-9-23-21(20)18-8-10-25-26-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26)
InChIKeyBGBYYLQBZCCHMG-UHFFFAOYSA-N
XLogP2.49
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70654733
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 118160922
1-methyl-4-methylsulfonyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyrazole-3-carboxamide
CID 165415027
2-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187776
[(3R)-4-[[7-[4-(fluoromethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methyl-piperazin-1-yl]-phenyl-methanone
CID 24748779
[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748781
[3-methyl-4-[(7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748868
[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748869
[3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenyl-methanone
CID 24748871

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24748866) is [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-c3ccn[nH]3)nccc12.
What is the InChIKey of [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is BGBYYLQBZCCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-15-14-27(22(29)16-5-3-2-4-6-16)11-12-28(15)32(30,31)19-13-24-20-17(19)7-9-23-21(20)18-8-10-25-26-18/h2-10,13,15,24H,11-12,14H2,1H3,(H,25,26).
What are the key properties of [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 450.52 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[7-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24748866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).