4-(6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-((1R,4R)-4-hydroxycyclohexylamino)benzamide
Properties
- Molecular formula
- C23H27F3N4O3
- Molar mass
- 464.49 g/mol
- Exact mass
- 464.2035 Da
- logP
- 3.86Crippen estimate
- Polar surface area
- 110.2 Ų
- H-bond donors / acceptors
- 3 / 5
- Rotatable bonds
- 4
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
908112-43-6SMILES
CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)CInChIKey
ZFVRYNYOPQZKDG-UHFFFAOYSA-NInChI
InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.80 (d, J = 7.7 Hz, 1H), 6.83 (dd, J = 7.7, 1.6 Hz, 1H), 6.71 (d, J = 1.6 Hz, 1H), 5.80 (br s, 2H), 3.90 (quint, J = 7.0 Hz, 1H), 3.60 (br s, 1H), 3.48 (quint, J = 7.0 Hz, 1H), 3.06 (s, 2H), 2.70 (s, 2H), 2.00 (br s, 1H), 1.79 (m, J = 7.0 Hz, 4H), 1.79 (m, J = 7.0 Hz, 4H), 0.86 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 168.3, 149.2, 145.2, 144.8, 141.0 (q, J(C,F) = 32.5 Hz), 129.0, 124.3 (q, J(C,F) = 272.0 Hz), 114.5, 110.0 (q, J(C,F) = 3.8 Hz), 109.3, 104.5, 68.9, 67.9, 54.4, 43.6, 35.5, 33.4, 30.4, 26.3.[M + H]+
[M + H]+ Calcd for C23H28F3N4O3 465.2108[M + Na]+
[M + Na]+ Calcd for C23H27F3N4NaO3 487.1927[M − H]−
[M − H]− Calcd for C23H26F3N4O3 463.1962Elemental analysis
Anal. Calcd for C23H27F3N4O3: C, 59.47; H, 5.86; N, 12.06.Weigh it out
Type any one amount. The others follow from the molar mass.