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

C22H23N7O3S — CID 24749694

IUPAC[3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)n1
InChIInChI=1S/C22H23N7O3S/c1-15-13-27(22(30)17-6-4-3-5-7-17)10-11-29(15)33(31,32)19-12-24-20-18(19)8-9-23-21(20)28-14-25-16(2)26-28/h3-9,12,14-15,24H,10-11,13H2,1-2H3
InChIKeyRYIOKBONSZPVHX-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.99
Rot. Bonds4

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

[3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 24749694) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is [3-methyl-4-[[7-(3-methyl-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24749694
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name[3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)n1
InChIInChI=1S/C22H23N7O3S/c1-15-13-27(22(30)17-6-4-3-5-7-17)10-11-29(15)33(31,32)19-12-24-20-18(19)8-9-23-21(20)28-14-25-16(2)26-28/h3-9,12,14-15,24H,10-11,13H2,1-2H3
InChIKeyRYIOKBONSZPVHX-UHFFFAOYSA-N
XLogP1.99
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-methyl-4-[[7-(3-methyl-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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[7-(3-methyl-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24749694) is [3-methyl-4-[[7-(3-methyl-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-(3-methyl-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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is Cc1ncn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)n1.
What is the InChIKey of [3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is RYIOKBONSZPVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-15-13-27(22(30)17-6-4-3-5-7-17)10-11-29(15)33(31,32)19-12-24-20-18(19)8-9-23-21(20)28-14-25-16(2)26-28/h3-9,12,14-15,24H,10-11,13H2,1-2H3.
What are the key properties of [3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 465.54 g/mol, XLogP of 1.99, 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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24749694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).