2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C23H24F9N5O7 — CID 155863990

IUPAC2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCN3CC(Oc4cncnc4)CC3C2)nc1
InChIInChI=1S/C17H21N5O.3C2HF3O2/c1-2-4-20-14(3-1)10-21-5-6-22-12-16(7-15(22)11-21)23-17-8-18-13-19-9-17;3*3-2(4,5)1(6)7/h1-4,8-9,13,15-16H,5-7,10-12H2;3*(H,6,7)
InChIKeyUEXYVLZMSPQMKW-UHFFFAOYSA-N
MW653.46 g/mol
LogP3.11
Rot. Bonds4

About 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155863990) has the molecular formula C23H24F9N5O7 and a molecular weight of 653.46 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155863990
Molecular FormulaC23H24F9N5O7
Molecular Weight653.46 g/mol
Exact Mass653.15
IUPAC Name2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCN3CC(Oc4cncnc4)CC3C2)nc1
InChIInChI=1S/C17H21N5O.3C2HF3O2/c1-2-4-20-14(3-1)10-21-5-6-22-12-16(7-15(22)11-21)23-17-8-18-13-19-9-17;3*3-2(4,5)1(6)7/h1-4,8-9,13,15-16H,5-7,10-12H2;3*(H,6,7)
InChIKeyUEXYVLZMSPQMKW-UHFFFAOYSA-N
XLogP3.11
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-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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Launch Full Analysis

Related Compounds

(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824639
2-[(5-methylthiophen-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849898
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808
(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458306
(7S,8aS)-2-(furan-3-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98815769
(7R,8aS)-2-[(4-methoxyphenyl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124793670
2-[(5-methylfuran-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131657241
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
(7R,8aS)-7-phenylmethoxy-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692852
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
2-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845669
(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155852889

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155863990) is 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-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 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCN3CC(Oc4cncnc4)CC3C2)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UEXYVLZMSPQMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.3C2HF3O2/c1-2-4-20-14(3-1)10-21-5-6-22-12-16(7-15(22)11-21)23-17-8-18-13-19-9-17;3*3-2(4,5)1(6)7/h1-4,8-9,13,15-16H,5-7,10-12H2;3*(H,6,7).
What are the key properties of 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
2-(pyridin-2-ylmethyl)-7-pyrimidin-5-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 653.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethyl)-7-pyrimidin-5-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 155863990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).