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

C24H28F3N5O2 — CID 89465970

IUPAC(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCN[C@@H](C(=O)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N5O2/c1-28-22(16-4-6-17(7-5-16)24(25,26)27)23(33)32-9-8-31-14-19(10-18(31)13-32)34-21-12-29-20(11-30-21)15-2-3-15/h4-7,11-12,15,18-19,22,28H,2-3,8-10,13-14H2,1H3/t18-,19+,22+/m0/s1
InChIKeyWRYKGROYYNYNCH-NNMXDRDESA-N
MW475.52 g/mol
LogP3.00
Rot. Bonds6

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

(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 89465970) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID89465970
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCN[C@@H](C(=O)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N5O2/c1-28-22(16-4-6-17(7-5-16)24(25,26)27)23(33)32-9-8-31-14-19(10-18(31)13-32)34-21-12-29-20(11-30-21)15-2-3-15/h4-7,11-12,15,18-19,22,28H,2-3,8-10,13-14H2,1H3/t18-,19+,22+/m0/s1
InChIKeyWRYKGROYYNYNCH-NNMXDRDESA-N
XLogP3.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone 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
(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
(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-[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-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-5-(trifluoromethoxy)phenyl]methanone
CID 89466142
(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-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
CID 90217834
[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 89480213
(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
(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
tert-butyl (8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxylate
CID 86723196

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 89465970) is (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone is CN[C@@H](C(=O)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WRYKGROYYNYNCH-NNMXDRDESA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-28-22(16-4-6-17(7-5-16)24(25,26)27)23(33)32-9-8-31-14-19(10-18(31)13-32)34-21-12-29-20(11-30-21)15-2-3-15/h4-7,11-12,15,18-19,22,28H,2-3,8-10,13-14H2,1H3/t18-,19+,22+/m0/s1.
What are the key properties of (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone?
(2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 475.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 89465970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).