453
- Molecular formula
- C26 H22 F N7 O3
- Molecular weight (g/mol)
- 499.51
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
- SMILES
- CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5
- Isomeric SMILES
- CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3ccccn3)F)C(=O)Nc4ccc5c(c4)cn[nH]5
- InChI
- InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)/t23-/m0/s1
- InChIKey
- BLMBNKDQXGINRE-QHCPKHFHSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 5
- TPSA (Ų)
- 140.9
- cLogP
- 3.29
- Chiral atoms
- 1
- Molar refractivity
- 133.64
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.12
- Formal charge
- 0
Calculated properties
QED0.277
NPScore-0.310698593
SAScore6.947684609