1. Namen und Bezeichner
- 1.1 Produktname
- AN-019
- 1.2 Synonyme
- AN-019;NRC-AN-019;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
- 1.3 CAS No.
- 879507-25-2
- 1.4 CID
- 11562629
- 1.5 Summenformel
- C25H17F6N5O
- 1.6 Inchi
- InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
- 1.7 InchiKey
- LCPGCGAJBOWMIP-UHFFFAOYSA-N
- 1.8 Kanonisch SMILES
- CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
- 1.9 Isomere SMILES
- CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
2. Computerchemische Daten
- Molecular Weight：517.4g/mol
- Molecular Formula：C25H17F6N5O
- Compound Is Canonicalized：True
- Exact Mass：5.6
- XLogP3-AA：517.13372916
- Monoisotopic Mass：517.13372916
- Complexity：743
- Rotatable Bond Count：5
- Hydrogen Bond Donor Count：2
- Hydrogen Bond Acceptor Count：11
- Topological Polar Surface Area：79.8
- Heavy Atom Count：：37
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB7ocAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwAQAAAADAjBnhQ/0JbIEACoAzV3dACCgCk1AqAJ2CE4ZNiIKPLA3dGEJQholALIyacYiECOCAACAAQCAAAQAAQACAQAAAAAAAAAAA==
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Tel:
Update Time:2019/02/25
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Tel:
Update Time:2022/01/01
4. Realisierte Produktinformationen
DE
