Mivebresib
Properties
- Molecular formula
- C22H19F2N3O4S
- Molar mass
- 459.47 g/mol
- Exact mass
- 459.1064 Da
- logP
- 4.37Crippen estimate
- Polar surface area
- 93.2 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 6
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1445993-26-9SMILES
CCS(=O)(=O)NC1=CC(=C(C=C1)OC2=C(C=C(C=C2)F)F)C3=CN(C(=O)C4=C3C=CN4)CInChIKey
RDONXGFGWSSFMY-UHFFFAOYSA-NInChI
InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 8.03 (d, J = 1.6 Hz, 1H), 7.87 (dd, J = 7.7, 1.6 Hz, 1H), 7.62 (s, 1H), 7.30 (d, J = 7.7 Hz, 1H), 7.07 (dt, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 6.85 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.81 (d, J = 2.6 Hz, 1H), 6.79 (td, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.40 (d, J = 2.6 Hz, 1H), 4.70 (br s, 1H), 3.05 (q, J = 7.0 Hz, 2H), 2.85 (s, 3H), 1.41 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.8, 159.1 (dd, J(C,F) = 245.0, 8.0 Hz), 154.9 (dd, J(C,F) = 245.0, 8.0 Hz), 150.8 (d, J(C,F) = 3.2 Hz), 138.7 (dd, J(C,F) = 21.0, 3.2 Hz), 132.8, 128.2, 120.9, 120.7 (t, J(C,F) = 8.0 Hz), 119.9, 119.1, 118.3, 118.3, 116.1, 110.8, 109.9 (dd, J(C,F) = 21.0, 3.2 Hz), 106.8, 106.0, 100.1 (t, J(C,F) = 21.0 Hz), 42.3, 26.0, 7.3.[M + H]+
[M + H]+ Calcd for C22H20F2N3O4S 460.1137[M + Na]+
[M + Na]+ Calcd for C22H19F2N3NaO4S 482.0957[M − H]−
[M − H]− Calcd for C22H18F2N3O4S 458.0992Elemental analysis
Anal. Calcd for C22H19F2N3O4S: C, 57.51; H, 4.17; N, 9.15; S, 6.98.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- Abbv-075