[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone

C17H18N6O3S — CID 73346059

IUPAC[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESC[C@H]1CN(C(=O)c2cnccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C17H18N6O3S/c1-12-11-22(17(24)14-9-18-5-6-19-14)7-8-23(12)27(25,26)15-10-21-16-13(15)3-2-4-20-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyJEICIUQZOHOSQV-LBPRGKRZSA-N
MW386.44 g/mol
LogP0.89
Rot. Bonds3

About [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone

[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 73346059) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
PubChem CID73346059
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESC[C@H]1CN(C(=O)c2cnccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C17H18N6O3S/c1-12-11-22(17(24)14-9-18-5-6-19-14)7-8-23(12)27(25,26)15-10-21-16-13(15)3-2-4-20-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyJEICIUQZOHOSQV-LBPRGKRZSA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 24749483
(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749583
(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
3-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24749263
2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 115312562
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-(2,6-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63909044
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000325
[(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
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone (CID 73346059) is [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone is C[C@H]1CN(C(=O)c2cnccn2)CCN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is JEICIUQZOHOSQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-12-11-22(17(24)14-9-18-5-6-19-14)7-8-23(12)27(25,26)15-10-21-16-13(15)3-2-4-20-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 386.44 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 73346059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).