![CAS 2007917-56-6 4-nitro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007917-56-6.png)
CAS RN: 2007917-56-6
4-nitro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-094702
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2007917-56-6 / 4-nitro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
Basic Information
CAS
2007917-56-6
Multi CAS
No
Molecular Formula
C8H4F3N3O2
Molecular Weight
231.130000
Exact Mass
231.025561
SMILES
C1=CN=C2C(=C1[N+](=O)[O-])C(=CN2)C(F)(F)F
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)4-3-13-7-6(4)5(14(15)16)1-2-12-7/h1-3H,(H,12,13)
InChIKey
GQRUPHFLMGESHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.75
TPSA
71.82
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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