5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C21H17F3N4O2
PTK: 414.3805
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
414.3805
Monoisotopic mass
414.130360423
InChI
InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
InChI Key
InChIKey=SAAYRHKJHDIDPH-UHFFFAOYSA-N
IUPAC Name
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
Traditional IUPAC Name
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
SMILES
CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F
Độ hòa tan
2.28e-03 g/l
logP
3.53
logS
-5.3
pKa (strongest acidic)
11.55
pKa (Strongest Basic)
3.87
PSA
97.11 Å2
Refractivity
108.01 m3·mol-1
Polarizability
38.81 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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