CAS RN: 1190309-96-6
4-(TrifluoroMethyl)-5-azaindole-3-carboxaldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1190309-96-6
- Purity/Analytical Methods: >99.0%
1190309-96-6 / 4-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde
4-(TRIFLUOROMETHYL)-5-AZAINDOLE-3-CARBOXALDEHYDE | 4-(TRIFLUOROMETHYL)-1H-PYRROLO[3,2-C]PYRIDINE-3-CARBALDEHYDE | MFCD12962646
Basic Information
CAS
1190309-96-6
Multi CAS
No
Molecular Formula
C9H5F3N2O
Molecular Weight
214.140000
Exact Mass
214.035397
SMILES
C1=CN=C(C2=C1NC=C2C=O)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)8-7-5(4-15)3-14-6(7)1-2-13-8/h1-4,14H
InChIKey
IPLAFEFDZYQZSQ-UHFFFAOYSA-N
Synonyms
4-(TRIFLUOROMETHYL)-5-AZAINDOLE-3-CARBOXALDEHYDE
4-(TRIFLUOROMETHYL)-1H-PYRROLO[3,2-C]PYRIDINE-3-CARBALDEHYDE
MFCD12962646
SCHEMBL29952178
PB28468
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.48
TPSA
45.75
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
1.4
Consensus LogP
1.97
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-2.33
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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![CAS 1190310-51-0 5-Chloro-3-iodo-1H-pyrrolo[2,3-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190310-51-0.gif)