(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

C23H21F3N6O — CID 58541836

IUPAC(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
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CN4CCC3CC4)n2)c1
InChIInChI=1S/C23H21F3N6O/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/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m1/s1
InChIKeyCUDAWVJWVJZRGE-GOSISDBHSA-N
MW454.46 g/mol
LogP4.58
Rot. Bonds4

About (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

(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 (PubChem CID 58541836) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58541836
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESFC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CN4CCC3CC4)n2)c1
InChIInChI=1S/C23H21F3N6O/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/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m1/s1
InChIKeyCUDAWVJWVJZRGE-GOSISDBHSA-N
XLogP4.58
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 44577212
p38 Kinase inhibitor 7
CID 11338778
p38 Kinase inhibitor 8
CID 11407497
p38 MAP Kinase-IN-1
CID 11417587
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 49830403
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162394850
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 162395336
4-fluoro-N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162395011
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162394863
N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162395501
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 162395502
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 162395545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is FC(F)(F)c1cccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CN4CCC3CC4)n2)c1.
What is the InChIKey of (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?
The InChIKey is CUDAWVJWVJZRGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N6O/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/h1-4,7,10-12,14,18H,5-6,8-9,13H2,(H,27,28,29)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58541836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).