![CAS 1014613-16-1 4-chloro-2-(trifluoroMethyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1014613-16-1.gif)
CAS RN: 1014613-16-1
4-chloro-2-(trifluoroMethyl)-1H-pyrrolo[2,3-b]pyridine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1014613-16-1
- Purity/Analytical Methods: >99.0%
1014613-16-1 / 4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine | MFCD15529182 | SCHEMBL2984796
Basic Information
CAS
1014613-16-1
Multi CAS
Yes
Molecular Formula
C8H4ClF3N2
Molecular Weight
220.580000
Exact Mass
220.001510
SMILES
C1=CN=C2C(=C1Cl)C=C(N2)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2/c9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h1-3H,(H,13,14)
InChIKey
UASGWTZIMUAPDJ-UHFFFAOYSA-N
Synonyms
4-chloro-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
MFCD15529182
SCHEMBL2984796
SCHEMBL30509532
AKOS023833465
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.11
TPSA
28.68
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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