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1449685-96-4 | Benzamide, N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)-
CAS No: 1449685-96-4 Catalog No: AG001KEF MDL No:
Product Description
Catalog Number:
AG001KEF
Chemical Name:
Benzamide, N-[3-[(2,3-dihydro-2-oxo-1H-indol-5-yl)oxy]-4-methylphenyl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)-
CAS Number:
1449685-96-4
Molecular Formula:
C30H31F3N4O3
Molecular Weight:
552.5873
IUPAC Name:
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
InChI:
InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
InChI Key:
AOZPVMOOEJAZGK-UHFFFAOYSA-N
SMILES:
CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
Properties
Complexity:
881
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
552.235g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
552.598g/mol
Monoisotopic Mass:
552.235g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Small molecule discoidin domain receptor kinase inhibitors and potential medical applications. | Journal of medicinal chemistry 20150423 |
| Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor. | ACS chemical biology 20131018 |
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