어 - 엑스

: IUPAC이름：N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide; CAS 레지스트리 번호: 879507-25-2; 분자 무게：517.4257992

1. 이름 및 식별자

: 1.1 제품명; 어 - 엑스; 1.2 동의어; AN-019NRC-AN-019N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide

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)

1.8 교회법에 의거 한 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 이성질체 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. 속성

3. 화학 데이터 계산

분자량: 517.4g/mol
분자식: C₂₅H₁₇F₆N₅O
Compound Is Canonicalized: True
XLogP3-AA: 5.6
Exact Mass: 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==