CAS RN: 1373329-52-2
5-Quinolinecarboxylic acid,7-fluoro-2-(4-fluorophenyl)-1,2,3,4-tetrahydro-3-(1-Methyl-1H-1,2,4-triazol-5-yl)-4-oxo-,Methyl ester,(2S,3S)-
- Product code: SSC-046835
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1373329-52-2 / methyl (2S,3S)-7-fluoro-2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
Basic Information
CAS
1373329-52-2
Multi CAS
No
Molecular Formula
C20H16F2N4O3
Molecular Weight
398.400000
Exact Mass
398.119047
SMILES
CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC(=C3C2=O)C(=O)OC)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H16F2N4O3/c1-26-19(23-9-24-26)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13(20(28)29-2)15(14)18(16)27/h3-9,16-17,25H,1-2H3/t16-,17-/m1/s1
InChIKey
PVAIIDFKUPYMQA-IAGOWNOFSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
98.58
TPSA
86.11
LogP / Solubility
WLOGP
3.01
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.83
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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