5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENY
Thuốc Gốc
Small Molecule
CTHH: C22H19ClF2N4O3S
PTK: 492.926
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
492.926
Monoisotopic mass
492.083445301
InChI
InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1
InChI Key
InChIKey=SXIYSYYSKHUTQQ-RDJZCZTQSA-N
IUPAC Name
5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILES
[H][C@]1(F)CN(CC(=O)NC2=CC=C(C=C2F)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1
Độ hòa tan
1.39e-03 g/l
logP
2.88
logS
-5.5
pKa (strongest acidic)
11.57
pKa (Strongest Basic)
3.72
PSA
81.75 Å2
Refractivity
122.12 m3·mol-1
Polarizability
46.43 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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