(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H18ClF3N4O — CID 71548365

IUPAC(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)n1
InChIInChI=1S/C18H18ClF3N4O/c19-12-4-5-16(23-9-12)26-7-6-25-11-14(8-13(25)10-26)27-17-3-1-2-15(24-17)18(20,21)22/h1-5,9,13-14H,6-8,10-11H2/t13-,14+/m0/s1
InChIKeyMAWNLIZTZZLKCT-UONOGXRCSA-N
MW398.82 g/mol
LogP3.49
Rot. Bonds3

About (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71548365) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71548365
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)n1
InChIInChI=1S/C18H18ClF3N4O/c19-12-4-5-16(23-9-12)26-7-6-25-11-14(8-13(25)10-26)27-17-3-1-2-15(24-17)18(20,21)22/h1-5,9,13-14H,6-8,10-11H2/t13-,14+/m0/s1
InChIKeyMAWNLIZTZZLKCT-UONOGXRCSA-N
XLogP3.49
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71548365) is (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)n1.
What is the InChIKey of (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MAWNLIZTZZLKCT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-12-4-5-16(23-9-12)26-7-6-25-11-14(8-13(25)10-26)27-17-3-1-2-15(24-17)18(20,21)22/h1-5,9,13-14H,6-8,10-11H2/t13-,14+/m0/s1.
What are the key properties of (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 398.82 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-(5-chloro-2-pyridinyl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71548365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).