[(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

C22H22ClF3N4O3 — CID 89466142

IUPAC[(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
SMILESO=C(c1cc(Cl)cc(OC(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1
InChIInChI=1S/C22H22ClF3N4O3/c23-15-5-14(6-17(7-15)33-22(24,25)26)21(31)30-4-3-29-12-18(8-16(29)11-30)32-20-10-27-19(9-28-20)13-1-2-13/h5-7,9-10,13,16,18H,1-4,8,11-12H2/t16-,18+/m0/s1
InChIKeyAHDXAMYGDQJDKM-FUHWJXTLSA-N
MW482.89 g/mol
LogP3.88
Rot. Bonds5

About [(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

[(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 (PubChem CID 89466142) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89466142
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name[(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
SMILESO=C(c1cc(Cl)cc(OC(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1
InChIInChI=1S/C22H22ClF3N4O3/c23-15-5-14(6-17(7-15)33-22(24,25)26)21(31)30-4-3-29-12-18(8-16(29)11-30)32-20-10-27-19(9-28-20)13-1-2-13/h5-7,9-10,13,16,18H,1-4,8,11-12H2/t16-,18+/m0/s1
InChIKeyAHDXAMYGDQJDKM-FUHWJXTLSA-N
XLogP3.88
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cc(Cl)cc(OC(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is AHDXAMYGDQJDKM-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c23-15-5-14(6-17(7-15)33-22(24,25)26)21(31)30-4-3-29-12-18(8-16(29)11-30)32-20-10-27-19(9-28-20)13-1-2-13/h5-7,9-10,13,16,18H,1-4,8,11-12H2/t16-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 482.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89466142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).