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

C17H18N6O3S — CID 24750290

IUPAC[(3R)-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-/m1/s1
InChIKeyJEICIUQZOHOSQV-GFCCVEGCSA-N
MW386.44 g/mol
LogP0.89
Rot. Bonds3

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

[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 24750290) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
PubChem CID24750290
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name[(3R)-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-/m1/s1
InChIKeyJEICIUQZOHOSQV-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone (CID 24750290) is [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3R)-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 [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is JEICIUQZOHOSQV-GFCCVEGCSA-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-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone?
[(3R)-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 [(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 24750290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).