[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride

C48H52ClF6N13O3 — CID 159411038

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride
SMILESCN(C)C=CC(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12.FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(NC3CN4CCC3CC4)n2)c1.NC(N)=[NH+][C@H]1CN2CCC1CC2.[Cl-]
InChIInChI=1S/C23H21F3N6O.C17H14F3N3O2.C8H16N4.ClH/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31;1-22(2)7-6-13(24)15-14(21-16-23(15)8-9-25-16)11-4-3-5-12(10-11)17(18,19)20;9-8(10)11-7-5-12-3-1-6(7)2-4-12;/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29);3-10H,1-2H3;6-7H,1-5H2,(H4,9,10,11);1H/t;;7-;/m..0./s1
InChIKeyIZFUSYGWARGSEA-UIVHXXCJSA-N
MW1008.47 g/mol
LogP2.89
Rot. Bonds9

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride (PubChem CID 159411038) has the molecular formula C48H52ClF6N13O3 and a molecular weight of 1008.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride
PubChem CID159411038
Molecular FormulaC48H52ClF6N13O3
Molecular Weight1008.47 g/mol
Exact Mass1007.39
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride
SMILESCN(C)C=CC(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12.FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(NC3CN4CCC3CC4)n2)c1.NC(N)=[NH+][C@H]1CN2CCC1CC2.[Cl-]
InChIInChI=1S/C23H21F3N6O.C17H14F3N3O2.C8H16N4.ClH/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31;1-22(2)7-6-13(24)15-14(21-16-23(15)8-9-25-16)11-4-3-5-12(10-11)17(18,19)20;9-8(10)11-7-5-12-3-1-6(7)2-4-12;/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29);3-10H,1-2H3;6-7H,1-5H2,(H4,9,10,11);1H/t;;7-;/m..0./s1
InChIKeyIZFUSYGWARGSEA-UIVHXXCJSA-N
XLogP2.89
TPSA191.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.47
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride with MolForge

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Related Compounds

[4-[[4-[6-(4-Fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 57433677
(4-Fluorophenyl)-[4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 57433684
(4-fluorophenyl)-[(3R)-3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 57463088
N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57672966
(3R)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 58541624
(3S)-N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 58541836
(4-Fluorophenyl)-[3-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 76547573
[4-[[4-[6-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 89002103
[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidin-1-yl]-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)methanone
CID 155378319
Tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;chloride
CID 157952185
tert-butyl 4-[[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;chloride
CID 158919057
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride
CID 159411037

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride (CID 159411038) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride is CN(C)C=CC(=O)c1c(-c2cccc(C(F)(F)F)c2)nc2occn12.FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(NC3CN4CCC3CC4)n2)c1.NC(N)=[NH+][C@H]1CN2CCC1CC2.[Cl-].
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride?
The InChIKey is IZFUSYGWARGSEA-UIVHXXCJSA-N. The full InChI is InChI=1S/C23H21F3N6O.C17H14F3N3O2.C8H16N4.ClH/c24-23(25,26)16-3-1-2-15(12-16)19-20(32-10-11-33-22(32)30-19)17-4-7-27-21(28-17)29-18-13-31-8-5-14(18)6-9-31;1-22(2)7-6-13(24)15-14(21-16-23(15)8-9-25-16)11-4-3-5-12(10-11)17(18,19)20;9-8(10)11-7-5-12-3-1-6(7)2-4-12;/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29);3-10H,1-2H3;6-7H,1-5H2,(H4,9,10,11);1H/t;;7-;/m..0./s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride has a molecular weight of 1008.47 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(diaminomethylidene)azanium;3-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]prop-2-en-1-one;N-[4-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine;chloride is sourced from PubChem (CID 159411038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).