![CAS 2253947-47-4 Urea, N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-3-pyrrolidinyl]-N’-phenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2253947-47-4.gif)
CAS RN: 2253947-47-4
Urea, N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-3-pyrrolidinyl]-N’-phenyl-
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7 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250621 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260601 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20260505 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20251013 | 250mg | Out of stock | Inquiry | |
| Batchno.20260527 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20251210 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250624 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2253947-47-4
- Purity/Analytical Methods: >99.0%
2253947-47-4 / 1-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
Basic Information
CAS
2253947-47-4
Multi CAS
No
Molecular Formula
C18H17F2N3O3
Molecular Weight
361.300000
Exact Mass
361.123798
SMILES
COC1=CC(=C(C(=C1)F)C2CNC(=O)C2NC(=O)NC3=CC=CC=C3)F
InChI
InChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1
InChIKey
FJZNNKJZHQFMCK-LRDDRELGSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.05
TPSA
79.46
LogP / Solubility
WLOGP
2.38
MLOGP
2.11
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
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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