FF1
- Molecular formula
- C30 H29 F N6 O3
- Molecular weight (g/mol)
- 540.6
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
- SMILES
- Cc1cccc(c1CCNC(=O)c2cc(ccc2F)C3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C
- Isomeric SMILES
- Cc1cccc(c1CCNC(=O)c2cc(ccc2F)[C@H]3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C
- InChI
- InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1
- InChIKey
- QTCMCOOGSCOKGD-MHZLTWQESA-N
Chemical & physical properties
- HBA
- 4
- HBD
- 5
- TPSA (Ų)
- 128.01
- cLogP
- 4.56
- Chiral atoms
- 1
- Molar refractivity
- 150.18
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.2
- Formal charge
- 0
Calculated properties
QED0.235
NPScore-0.239414472
SAScore7.89158809