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

C22H23N7O3S — CID 24748781

IUPAC[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)nn1
InChIInChI=1S/C22H23N7O3S/c1-15-13-28(26-25-15)21-20-18(8-9-23-21)19(12-24-20)33(31,32)29-11-10-27(14-16(29)2)22(30)17-6-4-3-5-7-17/h3-9,12-13,16,24H,10-11,14H2,1-2H3
InChIKeyRCHLTRWNVMJCOU-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.99
Rot. Bonds4

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

[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 24748781) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24748781
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name[3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)nn1
InChIInChI=1S/C22H23N7O3S/c1-15-13-28(26-25-15)21-20-18(8-9-23-21)19(12-24-20)33(31,32)29-11-10-27(14-16(29)2)22(30)17-6-4-3-5-7-17/h3-9,12-13,16,24H,10-11,14H2,1-2H3
InChIKeyRCHLTRWNVMJCOU-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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24748781) is [3-methyl-4-[[7-(4-methyltriazol-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-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is Cc1cn(-c2nccc3c(S(=O)(=O)N4CCN(C(=O)c5ccccc5)CC4C)c[nH]c23)nn1.
What is the InChIKey of [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is RCHLTRWNVMJCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-15-13-28(26-25-15)21-20-18(8-9-23-21)19(12-24-20)33(31,32)29-11-10-27(14-16(29)2)22(30)17-6-4-3-5-7-17/h3-9,12-13,16,24H,10-11,14H2,1-2H3.
What are the key properties of [3-methyl-4-[[7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[[7-(4-methyltriazol-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-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24748781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).