5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine

C22H23F3N6O — CID 122536179

IUPAC5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H23F3N6O/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27)
InChIKeyMJOJFQCKJYSMRO-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.96
Rot. Bonds2

About 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 122536179) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID122536179
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C22H23F3N6O/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27)
InChIKeyMJOJFQCKJYSMRO-UHFFFAOYSA-N
XLogP3.96
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 122536179) is 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C(F)(F)F)c3)cc12.
What is the InChIKey of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MJOJFQCKJYSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-21(2)20-29-17-16(30(20)3-4-32-21)8-15(28-19(17)31-10-11-5-13(31)6-11)12-7-14(22(23,24)25)18(26)27-9-12/h7-9,11,13H,3-6,10H2,1-2H3,(H2,26,27).
What are the key properties of 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 444.46 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-10,10-dimethyl-11-oxa-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-4-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 122536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).