CID 17747503

1-{[3-(4-{[(2r)-4-[5-fluoro-2-(methyloxy)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1h-indazol-1-yl)phenyl]carbonyl}-d-prolinamide

Structural Information

Molecular Formula
C34H37F4N5O4
SMILES
CC1=CC(=C2C=NN(C2=C1)C3=CC=CC(=C3)C(=O)N4CCC[C@@H]4C(=O)N)NC[C@](CC(C)(C)C5=C(C=CC(=C5)F)OC)(C(F)(F)F)O
InChI
InChI=1S/C34H37F4N5O4/c1-20-13-26(40-19-33(46,34(36,37)38)18-32(2,3)25-16-22(35)10-11-29(25)47-4)24-17-41-43(28(24)14-20)23-8-5-7-21(15-23)31(45)42-12-6-9-27(42)30(39)44/h5,7-8,10-11,13-17,27,40,46H,6,9,12,18-19H2,1-4H3,(H2,39,44)/t27-,33-/m1/s1
InChIKey
AKJCJJOQRAGWOW-ZORMNXRFSA-N
Compound name
(2R)-1-[3-[4-[[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

655.27814 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.28542 253.1
[M+Na]+ 678.26736 256.4
[M-H]- 654.27086 257.4
[M+NH4]+ 673.31196 252.1
[M+K]+ 694.24130 250.8
[M+H-H2O]+ 638.27540 240.3
[M+HCOO]- 700.27634 258.6
[M+CH3COO]- 714.29199 272.6
[M+Na-2H]- 676.25281 248.8
[M]+ 655.27759 250.3
[M]- 655.27869 250.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe