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189442-43-1 | 2-PYRIDINAMINE, 4-[1-METHYL-2-(4-PIPERIDINYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOL-5-YL]-N-[(1S)-1-PHENYLETHYL]-
CAS No: 189442-43-1 Catalog No: AG002DO5 MDL No:
Product Description
Catalog Number:
AG002DO5
Chemical Name:
2-PYRIDINAMINE, 4-[1-METHYL-2-(4-PIPERIDINYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOL-5-YL]-N-[(1S)-1-PHENYLETHYL]-
CAS Number:
189442-43-1
Molecular Formula:
C29H30F3N5
Molecular Weight:
505.5772
IUPAC Name:
4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
InChI:
InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
InChI Key:
ZLQKJFNLHHGAQF-IBGZPJMESA-N
SMILES:
Cn1c(nc(c1c1ccnc(c1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
505.245g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
505.589g/mol
Monoisotopic Mass:
505.245g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and biological evaluation of novel Tri- and tetrasubstituted imidazoles as highly potent and specific ATP-mimetic inhibitors of p38 MAP kinase: focus on optimized interactions with the enzyme's surface-exposed front region. | Journal of medicinal chemistry 20080724 |
| Benzimidazolone p38 inhibitors. | Bioorganic & medicinal chemistry letters 20040223 |
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