CAS RN: 2098884-53-6
PAT-1251
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.20251130 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2098884-53-6
- Purity/Analytical Methods: >99.0%
2098884-53-6 / [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone;hydrochloride
Basic Information
CAS
2098884-53-6
Multi CAS
No
Molecular Formula
C18H18ClF4N3O3
Molecular Weight
435.800000
Exact Mass
435.097282
SMILES
C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O.Cl
InChI
InChI=1S/C18H17F4N3O3.ClH/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22;/h1-6,13-14,26H,7-9,23H2;1H/t13-,14-;/m1./s1
InChIKey
WCLUQDIEECAJLM-DTPOWOMPSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
97.7
TPSA
88.68
LogP / Solubility
WLOGP
2.93
MLOGP
2.6
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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