6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

C22H25ClN6O2S — CID 67496823

IUPAC6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIInChI=1S/C22H25ClN6O2S/c23-20-10-17(28-9-8-27-6-1-2-18(27)14-28)3-4-21(20)32(30,31)19-5-7-29(15-19)22-13-25-12-16(11-24)26-22/h3-4,10,12-13,18-19H,1-2,5-9,14-15H2/t18-,19-/m0/s1
InChIKeyPMRMGFGVPCOHAE-OALUTQOASA-N
MW473.00 g/mol
LogP2.34
Rot. Bonds4

About 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile

6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 67496823) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID67496823
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC Name6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIInChI=1S/C22H25ClN6O2S/c23-20-10-17(28-9-8-27-6-1-2-18(27)14-28)3-4-21(20)32(30,31)19-5-7-29(15-19)22-13-25-12-16(11-24)26-22/h3-4,10,12-13,18-19H,1-2,5-9,14-15H2/t18-,19-/m0/s1
InChIKeyPMRMGFGVPCOHAE-OALUTQOASA-N
XLogP2.34
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 67496823) is 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1.
What is the InChIKey of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is PMRMGFGVPCOHAE-OALUTQOASA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c23-20-10-17(28-9-8-27-6-1-2-18(27)14-28)3-4-21(20)32(30,31)19-5-7-29(15-19)22-13-25-12-16(11-24)26-22/h3-4,10,12-13,18-19H,1-2,5-9,14-15H2/t18-,19-/m0/s1.
What are the key properties of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile?
6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 473.00 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 67496823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).