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)

C25H28F9N3O8 — CID 155845669

IUPAC2-[(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)
SMILESCc1ccc(CN2CCN3CC(OCc4cccnc4)CC3C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.3C2HF3O2/c1-15-4-5-18(24-15)12-21-7-8-22-13-19(9-17(22)11-21)23-14-16-3-2-6-20-10-16;3*3-2(4,5)1(6)7/h2-6,10,17,19H,7-9,11-14H2,1H3;3*(H,6,7)
InChIKeyCIJNTEGBXOBXDE-UHFFFAOYSA-N
MW669.49 g/mol
LogP4.36
Rot. Bonds5

About 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)

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) (PubChem CID 155845669) has the molecular formula C25H28F9N3O8 and a molecular weight of 669.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[(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)
PubChem CID155845669
Molecular FormulaC25H28F9N3O8
Molecular Weight669.49 g/mol
Exact Mass669.17
IUPAC Name2-[(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)
SMILESCc1ccc(CN2CCN3CC(OCc4cccnc4)CC3C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.3C2HF3O2/c1-15-4-5-18(24-15)12-21-7-8-22-13-19(9-17(22)11-21)23-14-16-3-2-6-20-10-16;3*3-2(4,5)1(6)7/h2-6,10,17,19H,7-9,11-14H2,1H3;3*(H,6,7)
InChIKeyCIJNTEGBXOBXDE-UHFFFAOYSA-N
XLogP4.36
TPSA153.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022875
N,N-dimethyl-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 131653141
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155844740
(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155843171
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
2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171696824
[(7S,8aR)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 97377973
4-[(2S,3R)-1-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023612
(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171696198
(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
(3S)-8-[(5-methylfuran-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97371236

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccc(CN2CCN3CC(OCc4cccnc4)CC3C2)o1.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 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)?
The InChIKey is CIJNTEGBXOBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.3C2HF3O2/c1-15-4-5-18(24-15)12-21-7-8-22-13-19(9-17(22)11-21)23-14-16-3-2-6-20-10-16;3*3-2(4,5)1(6)7/h2-6,10,17,19H,7-9,11-14H2,1H3;3*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 669.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155845669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).