CAS RN: 1250939-45-7
(R)-N-(4-BROMO-2-CHLORO-5-(TRIFLUOROMETHO
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR926902
1250939-45-7 / tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
Basic Information
CAS
1250939-45-7
Multi CAS
No
Molecular Formula
C19H24BrN3O2
Molecular Weight
406.300000
Exact Mass
405.105190
SMILES
C[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C2=NC=C(N2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H24BrN3O2/c1-12-9-16(23(11-12)18(24)25-19(2,3)4)17-21-10-15(22-17)13-5-7-14(20)8-6-13/h5-8,10,12,16H,9,11H2,1-4H3,(H,21,22)/t12-,16-/m0/s1
InChIKey
BVJFVSRRBMLMHC-LRDDRELGSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.19
TPSA
58.22
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
4.1
Consensus LogP
4.61
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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