5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile

C14H18N4O2S — CID 115625427

IUPAC5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccc(C#N)nc1
InChIInChI=1S/C14H18N4O2S/c1-11-9-17-6-2-3-13(17)10-18(11)21(19,20)14-5-4-12(7-15)16-8-14/h4-5,8,11,13H,2-3,6,9-10H2,1H3
InChIKeyOHGFTZYKJYSYJA-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.81
Rot. Bonds2

About 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile

5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile (PubChem CID 115625427) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
PubChem CID115625427
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccc(C#N)nc1
InChIInChI=1S/C14H18N4O2S/c1-11-9-17-6-2-3-13(17)10-18(11)21(19,20)14-5-4-12(7-15)16-8-14/h4-5,8,11,13H,2-3,6,9-10H2,1H3
InChIKeyOHGFTZYKJYSYJA-UHFFFAOYSA-N
XLogP0.81
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile (CID 115625427) is 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile is CC1CN2CCCC2CN1S(=O)(=O)c1ccc(C#N)nc1.
What is the InChIKey of 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The InChIKey is OHGFTZYKJYSYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-11-9-17-6-2-3-13(17)10-18(11)21(19,20)14-5-4-12(7-15)16-8-14/h4-5,8,11,13H,2-3,6,9-10H2,1H3.
What are the key properties of 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115625427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).