CAS RN: 2125956-82-1
PXS-5153A
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: starshine_CAS2125956-82-1
- Purity/Analytical Methods: >99.0%
2125956-82-1 / 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
Basic Information
CAS
2125956-82-1
Multi CAS
No
Molecular Formula
C20H25Cl2FN4O2S
Molecular Weight
475.400000
Exact Mass
474.105931
SMILES
CC1=C(C2=C(N1C/C(=C/CN)/F)C=CC=N2)C3=CC(=CC=C3)S(=O)(=O)N(C)C.Cl.Cl
InChI
InChI=1S/C20H23FN4O2S.2ClH/c1-14-19(15-6-4-7-17(12-15)28(26,27)24(2)3)20-18(8-5-11-23-20)25(14)13-16(21)9-10-22;;/h4-9,11-12H,10,13,22H2,1-3H3;2*1H/b16-9-;;
InChIKey
INSNGJNTNAUITD-ULPVBNQHSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
123.52
TPSA
81.22
LogP / Solubility
WLOGP
3.92
MLOGP
3.48
XLogP3
3.92
Consensus LogP
3.77
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
(S)-tert-Butyl (azetidin-2-ylmethyl)carbamate hydrochloride
- CAS RN: 2126088-17-1
- Product Code: SSC-101518
-
(R)-2-amino-2-(5-bromopyridin-2-yl)ethanol dihydrochloride
- CAS RN: 2126088-18-2
- Product Code: starshine_CAS2126088-18-2
- Purity/Analytical method: >99.0%
-
-
(2R,6R)-1,2,6-Trimethylpiperazine dihydrochloride
- CAS RN: 2126143-54-0
- Product Code: SSC-101523
-
(2S,6S)-1,2,6-trimethylpiperazine dihydrochloride
- CAS RN: 2126143-60-8
- Product Code: SSC-101524
-
tert-butyl n-[(3r,4r)-4-fluoropiperidin-3-yl]-n-methylcarbamate
- CAS RN: 2126144-21-4
- Product Code: SSC-101527
![CAS 2126144-21-4 tert-butyl n-[(3r,4r)-4-fluoropiperidin-3-yl]-n-methylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2126144-21-4.png)