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

C21H21N7O3S — CID 73350683

IUPAC[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)nccc12
InChIInChI=1S/C21H21N7O3S/c1-15-12-26(21(29)16-5-3-2-4-6-16)9-10-28(15)32(30,31)18-11-24-19-17(18)7-8-23-20(19)27-14-22-13-25-27/h2-8,11,13-15,24H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyDLNPHXOJDBJBBK-HNNXBMFYSA-N
MW451.51 g/mol
LogP1.68
Rot. Bonds4

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

[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 73350683) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID73350683
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)nccc12
InChIInChI=1S/C21H21N7O3S/c1-15-12-26(21(29)16-5-3-2-4-6-16)9-10-28(15)32(30,31)18-11-24-19-17(18)7-8-23-20(19)27-14-22-13-25-27/h2-8,11,13-15,24H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyDLNPHXOJDBJBBK-HNNXBMFYSA-N
XLogP1.68
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[4-[[7-[4-(methoxymethyl)triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24748778
[4-[(7-azido-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24749265
[3-methyl-4-[[7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
CID 24748869
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 24749483
[4-[(5-fluoro-1H-indol-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 24749936
(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749583
[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 73346059
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 46910840
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-bromo-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 67478548
(2-amino-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749484

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 73350683) is [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)nccc12.
What is the InChIKey of [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is DLNPHXOJDBJBBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-15-12-26(21(29)16-5-3-2-4-6-16)9-10-28(15)32(30,31)18-11-24-19-17(18)7-8-23-20(19)27-14-22-13-25-27/h2-8,11,13-15,24H,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 451.51 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 73350683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).