CAS RN: 1219086-88-0
D-Proline, 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-diMethylpropyl)-, 1,1-diMethylethyl ester, (3S,4R,5S)-rel-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260629 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1219086-88-0
- Purity/Analytical Methods: >99.0%
1219086-88-0 / tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
Basic Information
CAS
1219086-88-0
Multi CAS
No
Molecular Formula
C27H30Cl2F2N2O2
Molecular Weight
523.400000
Exact Mass
522.165240
SMILES
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)OC(C)(C)C)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F
InChI
InChI=1S/C27H30Cl2F2N2O2/c1-25(2,3)13-20-27(14-32,17-11-10-15(28)12-19(17)30)21(16-8-7-9-18(29)22(16)31)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13H2,1-6H3/t20-,21-,23+,27-/m0/s1
InChIKey
GVUURVYUUHABAS-HKTPZVOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
133.48
TPSA
62.12
LogP / Solubility
WLOGP
6.94
MLOGP
6.14
XLogP3
7.1
Consensus LogP
6.73
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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