![CAS 1312941-98-2 (3-Amino-2,6-difluorophenyl)(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1312941-98-2.gif)
CAS RN: 1312941-98-2
(3-Amino-2,6-difluorophenyl)(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250710 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1312941-98-2
- Purity/Analytical Methods: >99.0%
1312941-98-2 / (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
Basic Information
CAS
1312941-98-2
Multi CAS
No
Molecular Formula
C14H8BrF2N3O
Molecular Weight
352.130000
Exact Mass
350.981880
SMILES
C1=CC(=C(C(=C1N)F)C(=O)C2=CNC3=C2C=C(C=N3)Br)F
InChI
InChI=1S/C14H8BrF2N3O/c15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17/h1-5H,18H2,(H,19,20)
InChIKey
BQQFXHJUISSMEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78
TPSA
71.77
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
2.9
Consensus LogP
3.12
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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