(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

C23H31N5O3S — CID 71544609

IUPAC(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
SMILESCC(C)(C)c1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1
InChIInChI=1S/C23H31N5O3S/c1-23(2,3)20-5-4-6-22(26-20)32(29,30)28-10-9-27-15-18(11-17(27)14-28)31-21-13-24-19(12-25-21)16-7-8-16/h4-6,12-13,16-18H,7-11,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyNLXXUVXMSTVREE-ZWKOTPCHSA-N
MW457.60 g/mol
LogP2.57
Rot. Bonds5

About (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

(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 (PubChem CID 71544609) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71544609
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name(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
SMILESCC(C)(C)c1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1
InChIInChI=1S/C23H31N5O3S/c1-23(2,3)20-5-4-6-22(26-20)32(29,30)28-10-9-27-15-18(11-17(27)14-28)31-21-13-24-19(12-25-21)16-7-8-16/h4-6,12-13,16-18H,7-11,14-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyNLXXUVXMSTVREE-ZWKOTPCHSA-N
XLogP2.57
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
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
(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
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
(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
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cccc(S(=O)(=O)N2CCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1.
What is the InChIKey of (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?
The InChIKey is NLXXUVXMSTVREE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-23(2,3)20-5-4-6-22(26-20)32(29,30)28-10-9-27-15-18(11-17(27)14-28)31-21-13-24-19(12-25-21)16-7-8-16/h4-6,12-13,16-18H,7-11,14-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.60 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71544609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).