CAS RN: 2252403-81-7
2,6-dichloro-5-fluoro-N-((2-isopropyl-4-methylpyridin-3-yl)carbamoyl)nicotinamide
- Product code: SSC-110134
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2252403-81-7 / 2,6-dichloro-5-fluoro-N-[(4-methyl-2-propan-2-yl-3-pyridinyl)carbamoyl]pyridine-3-carboxamide
Basic Information
CAS
2252403-81-7
Multi CAS
No
Molecular Formula
C16H15Cl2FN4O2
Molecular Weight
385.200000
Exact Mass
384.055609
SMILES
CC1=C(C(=NC=C1)C(C)C)NC(=O)NC(=O)C2=CC(=C(N=C2Cl)Cl)F
InChI
InChI=1S/C16H15Cl2FN4O2/c1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(19)14(18)22-13(9)17/h4-7H,1-3H3,(H2,21,23,24,25)
InChIKey
OOQALLDXGQBTTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.76
TPSA
83.98
LogP / Solubility
WLOGP
4.32
MLOGP
3.82
XLogP3
4.3
Consensus LogP
4.15
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-2.01
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
2.5
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