CAS RN: 2093421-02-2
QM385
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2093421-02-2
- Purity/Analytical Methods: >99.0%
2093421-02-2 / 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Basic Information
CAS
2093421-02-2
Multi CAS
No
Molecular Formula
C17H18F3N7O2
Molecular Weight
409.400000
Exact Mass
409.147407
SMILES
CC1=C(C=NN1C2=NN3C=CC=C3C(=O)N2)C(=O)N4CCN(CC4)CC(F)(F)F
InChI
InChI=1S/C17H18F3N7O2/c1-11-12(15(29)25-7-5-24(6-8-25)10-17(18,19)20)9-21-27(11)16-22-14(28)13-3-2-4-26(13)23-16/h2-4,9H,5-8,10H2,1H3,(H,22,23,28)
InChIKey
GPMQVMCLRRPIIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
96.07
TPSA
91.53
LogP / Solubility
WLOGP
0.84
MLOGP
0.76
XLogP3
1.4
Consensus LogP
1
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
4-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
- CAS RN: 2093536-12-8
- Product Code: SSC-099183
-
Carbamic acid, N-[6-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]amino]hexyl]-, 1,1-dimethylethyl ester
- CAS RN: 2093536-13-9
- Product Code: starshine_CAS2093536-13-9
- Purity/Analytical method: >99.0%
-
4-(methoxymethyl)piperidin-4-ol hydrochloride
- CAS RN: 2093979-92-9
- Product Code: starshine_CAS2093979-92-9
- Purity/Analytical method: >99.0%
-
trans-3-methoxycyclobutanemethanamine hydrochloride
- CAS RN: 2094029-36-2
- Product Code: SSC-099205
-
1-cyclopropylcyclobutan-1-amine hydrochloride
- CAS RN: 2094149-86-5
- Product Code: starshine_CAS2094149-86-5
- Purity/Analytical method: >99.0%
-
Brexpiprazole Impurity 2
- CAS RN: 2094559-58-5
- Product Code: starshine_CAS2094559-58-5
- Purity/Analytical method: >99.0%
![CAS 2093536-13-9 Carbamic acid, N-[6-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]amino]hexyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2093536-13-9.png)
