![CAS 1815613-42-3 (S)-1-((2′,6-bis(difluoromethyl)-[2,4′-bipyridin]-5-yl)oxy)-2,4-dimethylpentan-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1815613-42-3.gif)
CAS RN: 1815613-42-3
(S)-1-((2′,6-bis(difluoromethyl)-[2,4′-bipyridin]-5-yl)oxy)-2,4-dimethylpentan-2-amine
Product Availability
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9 package records9 with current stock2 grade groups
- Product code: starshine_CAS1815613-42-3
- Purity/Analytical Methods: >99.0%
1815613-42-3 / (2S)-1-[[2-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
Basic Information
CAS
1815613-42-3
Multi CAS
No
Molecular Formula
C19H23F4N3O
Molecular Weight
385.400000
Exact Mass
385.177725
SMILES
CC(C)C[C@@](C)(COC1=C(N=C(C=C1)C2=CC(=NC=C2)C(F)F)C(F)F)N
InChI
InChI=1S/C19H23F4N3O/c1-11(2)9-19(3,24)10-27-15-5-4-13(26-16(15)18(22)23)12-6-7-25-14(8-12)17(20)21/h4-8,11,17-18H,9-10,24H2,1-3H3/t19-/m0/s1
InChIKey
RKAHOQATMSONTM-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.92
TPSA
61.03
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
3.7
Consensus LogP
4.47
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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