[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 24748871

IUPAC[3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(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
InChIKeyDLNPHXOJDBJBBK-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.68
Rot. Bonds4

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

[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 24748871) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is [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[3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24748871
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name[3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(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
InChIKeyDLNPHXOJDBJBBK-UHFFFAOYSA-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 [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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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 [3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24748871) is [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 [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 [3-methyl-4-[[7-(1,2,4-triazol-1-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(-n3cncn3)nccc12.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [3-methyl-4-[[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[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 [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 24748871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).