![CAS 2117404-84-7 5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2117404-84-7.png)
CAS RN: 2117404-84-7
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2117404-84-7
- Purity/Analytical Methods: >99.0%
2117404-84-7 / 5-[(6S)-5-acetyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
Basic Information
CAS
2117404-84-7
Multi CAS
No
Molecular Formula
C20H15F3N4O2
Molecular Weight
400.400000
Exact Mass
400.114710
SMILES
CC1=C([C@@H](NC(=O)N1C2=CC=CC(=C2)C(F)(F)F)C3=CN=C(C=C3)C#N)C(=O)C
InChI
InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m0/s1
InChIKey
PGIVGIFOWOVINL-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.53
TPSA
86.09
LogP / Solubility
WLOGP
4.11
MLOGP
3.64
XLogP3
2.5
Consensus LogP
3.42
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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