CAS RN: 2416241-97-7
1-(5-(2-fluorophenyl)-1-((1,4,5,6-tetrahydropyridin-3-yl)sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine
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.20250807 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2416241-97-7
- Purity/Analytical Methods: >99.0%
2416241-97-7 / 1-[5-(2-fluorophenyl)-1-(1,2,3,4-tetrahydropyridin-5-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
Basic Information
CAS
2416241-97-7
Multi CAS
No
Molecular Formula
C17H20FN3O2S
Molecular Weight
349.400000
Exact Mass
349.126026
SMILES
CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CNCCC3
InChI
InChI=1S/C17H20FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-3,6-7,9,11-12,19-20H,4-5,8,10H2,1H3
InChIKey
RCEKCXIQEZNULR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.23
TPSA
63.13
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-3.14
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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