2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile

C18H19N7O2S — CID 50997667

IUPAC2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C#N)c3n2)C1
InChIInChI=1S/C18H19N7O2S/c1-28(26,27)25-7-3-4-13(11-25)23-17-14(5-2-6-20-17)15-10-22-18-16(24-15)12(8-19)9-21-18/h2,5-6,9-10,13H,3-4,7,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyUPKJSCTVENSCCN-ZDUSSCGKSA-N
MW397.46 g/mol
LogP1.73
Rot. Bonds4

About 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile

2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile (PubChem CID 50997667) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
PubChem CID50997667
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C#N)c3n2)C1
InChIInChI=1S/C18H19N7O2S/c1-28(26,27)25-7-3-4-13(11-25)23-17-14(5-2-6-20-17)15-10-22-18-16(24-15)12(8-19)9-21-18/h2,5-6,9-10,13H,3-4,7,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyUPKJSCTVENSCCN-ZDUSSCGKSA-N
XLogP1.73
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile 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 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The IUPAC name of 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile (CID 50997667) is 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile.
What is the SMILES notation for 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The canonical SMILES for 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile is CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C#N)c3n2)C1.
What is the InChIKey of 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The InChIKey is UPKJSCTVENSCCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-28(26,27)25-7-3-4-13(11-25)23-17-14(5-2-6-20-17)15-10-22-18-16(24-15)12(8-19)9-21-18/h2,5-6,9-10,13H,3-4,7,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile?
2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile has a molecular weight of 397.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine-7-carbonitrile is sourced from PubChem (CID 50997667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).