1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid

C22H24F3N5O3 — CID 155828105

IUPAC1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.C2HF3O2/c1-14(2)25-9-7-18-19(25)13-23(15(3)26)10-16-11-24(22-20(16)18)12-17-6-4-5-8-21-17;3-2(4,5)1(6)7/h4-9,11,14H,10,12-13H2,1-3H3;(H,6,7)
InChIKeyIFAVKAIEURSUBQ-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.87
Rot. Bonds3

About 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828105) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155828105
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.C2HF3O2/c1-14(2)25-9-7-18-19(25)13-23(15(3)26)10-16-11-24(22-20(16)18)12-17-6-4-5-8-21-17;3-2(4,5)1(6)7/h4-9,11,14H,10,12-13H2,1-3H3;(H,6,7)
InChIKeyIFAVKAIEURSUBQ-UHFFFAOYSA-N
XLogP3.87
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155832380
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
(3aS,6aR)-4-(2-methylpropyl)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171696927
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
(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-[[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 156810321
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 171785766
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171692922
2-methyl-3-oxo-N-propan-2-yl-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746301

Frequently Asked Questions

What is the IUPAC name of 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155828105) is 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1Cc2cn(Cc3ccccn3)nc2-c2ccn(C(C)C)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IFAVKAIEURSUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C2HF3O2/c1-14(2)25-9-7-18-19(25)13-23(15(3)26)10-16-11-24(22-20(16)18)12-17-6-4-5-8-21-17;3-2(4,5)1(6)7/h4-9,11,14H,10,12-13H2,1-3H3;(H,6,7).
What are the key properties of 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).