2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile

C22H25N5O3S — CID 89466606

IUPAC2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)c1
InChIInChI=1S/C22H25N5O3S/c1-15-2-3-17(10-23)21(8-15)31(28,29)27-7-6-26-14-19(9-18(26)13-27)30-22-12-24-20(11-25-22)16-4-5-16/h2-3,8,11-12,16,18-19H,4-7,9,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyAALYOCNUBUUVCC-RBUKOAKNSA-N
MW439.54 g/mol
LogP2.06
Rot. Bonds5

About 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile

2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile (PubChem CID 89466606) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
PubChem CID89466606
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)c1
InChIInChI=1S/C22H25N5O3S/c1-15-2-3-17(10-23)21(8-15)31(28,29)27-7-6-26-14-19(9-18(26)13-27)30-22-12-24-20(11-25-22)16-4-5-16/h2-3,8,11-12,16,18-19H,4-7,9,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyAALYOCNUBUUVCC-RBUKOAKNSA-N
XLogP2.06
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile with MolForge

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Related Compounds

5-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-fluorobenzonitrile
CID 89466700
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methylthiophen-2-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543793
(7R,8aS)-2-[(6-tert-butyl-2-pyridinyl)sulfonyl]-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71544609
(7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71544329
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 89466703
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543733
(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217856
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90218116
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217782
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217913
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 144646524
(7R,8aS)-7-(6-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71544326

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The IUPAC name of 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile (CID 89466606) is 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The canonical SMILES for 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile is Cc1ccc(C#N)c(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)c1.
What is the InChIKey of 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
The InChIKey is AALYOCNUBUUVCC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-2-3-17(10-23)21(8-15)31(28,29)27-7-6-26-14-19(9-18(26)13-27)30-22-12-24-20(11-25-22)16-4-5-16/h2-3,8,11-12,16,18-19H,4-7,9,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile?
2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile has a molecular weight of 439.54 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile is sourced from PubChem (CID 89466606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).