CAS RN: 1807642-39-2
1H-Pyrrole-3-carbonitrile,5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250928 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1807642-39-2
- Purity/Analytical Methods: >99.0%
1807642-39-2 / 5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbonitrile
Basic Information
CAS
1807642-39-2
Multi CAS
No
Molecular Formula
C16H10FN3O2S
Molecular Weight
327.300000
Exact Mass
327.047776
SMILES
C1=CC=C(C(=C1)C2=CC(=CN2S(=O)(=O)C3=CN=CC=C3)C#N)F
InChI
InChI=1S/C16H10FN3O2S/c17-15-6-2-1-5-14(15)16-8-12(9-18)11-20(16)23(21,22)13-4-3-7-19-10-13/h1-8,10-11H
InChIKey
PZUUKJCBWCBPQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
81.36
TPSA
75.75
LogP / Solubility
WLOGP
2.8
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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