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

C21H22FN5O3S — CID 89466700

IUPAC5-[[(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
SMILESN#Cc1cc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)ccc1F
InChIInChI=1S/C21H22FN5O3S/c22-19-4-3-18(7-15(19)9-23)31(28,29)27-6-5-26-13-17(8-16(26)12-27)30-21-11-24-20(10-25-21)14-1-2-14/h3-4,7,10-11,14,16-17H,1-2,5-6,8,12-13H2/t16-,17+/m0/s1
InChIKeyCKLYDMXLHAVMHV-DLBZAZTESA-N
MW443.50 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 89466700) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID89466700
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name5-[[(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
SMILESN#Cc1cc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)ccc1F
InChIInChI=1S/C21H22FN5O3S/c22-19-4-3-18(7-15(19)9-23)31(28,29)27-6-5-26-13-17(8-16(26)12-27)30-21-11-24-20(10-25-21)14-1-2-14/h3-4,7,10-11,14,16-17H,1-2,5-6,8,12-13H2/t16-,17+/m0/s1
InChIKeyCKLYDMXLHAVMHV-DLBZAZTESA-N
XLogP1.89
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(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-(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)-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
(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
(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
[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
CID 90217834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)ccc1F.
What is the InChIKey of 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?
The InChIKey is CKLYDMXLHAVMHV-DLBZAZTESA-N. The full InChI is InChI=1S/C21H22FN5O3S/c22-19-4-3-18(7-15(19)9-23)31(28,29)27-6-5-26-13-17(8-16(26)12-27)30-21-11-24-20(10-25-21)14-1-2-14/h3-4,7,10-11,14,16-17H,1-2,5-6,8,12-13H2/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89466700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).