CID 24180585

(3r,4s)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

Structural Information

Molecular Formula
C20H18F3N5O
SMILES
COC1=NC=C(C=C1)C2=CC(=NC=N2)N3C[C@@H]([C@H](C3)N)C4=CC(=C(C=C4F)F)F
InChI
InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
InChIKey
IFKWHPAWYJARQJ-DYVFJYSZSA-N
Compound name
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

401.14633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15361 195.9
[M+Na]+ 424.13555 205.9
[M-H]- 400.13905 200.2
[M+NH4]+ 419.18015 202.6
[M+K]+ 440.10949 197.3
[M+H-H2O]+ 384.14359 180.9
[M+HCOO]- 446.14453 210.4
[M+CH3COO]- 460.16018 203.9
[M+Na-2H]- 422.12100 193.0
[M]+ 401.14578 191.4
[M]- 401.14688 191.4
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