(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C25H27F9N4O7 — CID 127023617

IUPAC(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.3C2HF3O2/c1-15-4-2-5-16(21-15)12-22-8-9-23-14-19(10-17(23)13-22)24-18-6-3-7-20-11-18;3*3-2(4,5)1(6)7/h2-7,11,17,19H,8-10,12-14H2,1H3;3*(H,6,7)/t17-,19+;;;/m0.../s1
InChIKeyFELPKEJEEDWLMH-MNENRYQVSA-N
MW666.49 g/mol
LogP4.02
Rot. Bonds4

About (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023617) has the molecular formula C25H27F9N4O7 and a molecular weight of 666.49 g/mol. Its IUPAC name is (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023617
Molecular FormulaC25H27F9N4O7
Molecular Weight666.49 g/mol
Exact Mass666.17
IUPAC Name(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O.3C2HF3O2/c1-15-4-2-5-16(21-15)12-22-8-9-23-14-19(10-17(23)13-22)24-18-6-3-7-20-11-18;3*3-2(4,5)1(6)7/h2-7,11,17,19H,8-10,12-14H2,1H3;3*(H,6,7)/t17-,19+;;;/m0.../s1
InChIKeyFELPKEJEEDWLMH-MNENRYQVSA-N
XLogP4.02
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.49
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 127023617) is (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCN3C[C@H](Oc4cccnc4)C[C@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FELPKEJEEDWLMH-MNENRYQVSA-N. The full InChI is InChI=1S/C19H24N4O.3C2HF3O2/c1-15-4-2-5-16(21-15)12-22-8-9-23-14-19(10-17(23)13-22)24-18-6-3-7-20-11-18;3*3-2(4,5)1(6)7/h2-7,11,17,19H,8-10,12-14H2,1H3;3*(H,6,7)/t17-,19+;;;/m0.../s1.
What are the key properties of (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 666.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(6-methyl-2-pyridinyl)methyl]-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).