![CAS 452105-23-6 1H-Pyrrole-3-carboxaMide, 5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)Methyl]-N-[(2S)-2-hydroxy-3-(4-Morpholinyl)propyl]-2,4-diMethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/452105-23-6.gif)
CAS RN: 452105-23-6
1H-Pyrrole-3-carboxaMide, 5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)Methyl]-N-[(2S)-2-hydroxy-3-(4-Morpholinyl)propyl]-2,4-diMethyl-
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.20250701 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS452105-23-6
- Purity/Analytical Methods: >99.0%
452105-23-6 / 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Basic Information
CAS
452105-23-6
Multi CAS
Yes
Molecular Formula
C23FH27N4O4
Molecular Weight
442.500000
Exact Mass
442.201634
InChI
InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1
InChIKey
CTNPALGJUAXMMC-PMFHANACSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
118.77
TPSA
106.69
LogP / Solubility
WLOGP
1.69
MLOGP
1.51
XLogP3
0.9
Consensus LogP
1.37
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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