9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O8 — CID 155841529

IUPAC9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;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(CN2CCOC3CCC2C3OCc2cccnc2)nc1
InChIInChI=1S/C19H23N3O2.3C2HF3O2/c1-2-9-21-16(5-1)13-22-10-11-23-18-7-6-17(22)19(18)24-14-15-4-3-8-20-12-15;3*3-2(4,5)1(6)7/h1-5,8-9,12,17-19H,6-7,10-11,13-14H2;3*(H,6,7)
InChIKeyREDWBWAYXDDNCW-UHFFFAOYSA-N
MW667.48 g/mol
LogP4.33
Rot. Bonds5

About 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)

9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155841529) has the molecular formula C25H26F9N3O8 and a molecular weight of 667.48 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155841529
Molecular FormulaC25H26F9N3O8
Molecular Weight667.48 g/mol
Exact Mass667.16
IUPAC Name9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;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(CN2CCOC3CCC2C3OCc2cccnc2)nc1
InChIInChI=1S/C19H23N3O2.3C2HF3O2/c1-2-9-21-16(5-1)13-22-10-11-23-18-7-6-17(22)19(18)24-14-15-4-3-8-20-12-15;3*3-2(4,5)1(6)7/h1-5,8-9,12,17-19H,6-7,10-11,13-14H2;3*(H,6,7)
InChIKeyREDWBWAYXDDNCW-UHFFFAOYSA-N
XLogP4.33
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 171695807
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832797
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
4-[(2S,3R)-1-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 171694399
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
5-(furan-3-ylmethyl)-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854612
(4aS,7S,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 155849169
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131651705
5-[(1-methylpyrazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155842038
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155835093
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155841529) is 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;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(CN2CCOC3CCC2C3OCc2cccnc2)nc1.
What is the InChIKey of 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is REDWBWAYXDDNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.3C2HF3O2/c1-2-9-21-16(5-1)13-22-10-11-23-18-7-6-17(22)19(18)24-14-15-4-3-8-20-12-15;3*3-2(4,5)1(6)7/h1-5,8-9,12,17-19H,6-7,10-11,13-14H2;3*(H,6,7).
What are the key properties of 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)?
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).