CAS RN: 1970972-74-7
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1970972-74-7
- Purity/Analytical Methods: >99.0%
1970972-74-7 / 4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
Basic Information
CAS
1970972-74-7
Multi CAS
No
Molecular Formula
C16H20F3N5O4S
Molecular Weight
435.400000
Exact Mass
435.118810
SMILES
C[C@@](C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C
InChI
InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1
InChIKey
NREKKBAMVWQRES-MRXNPFEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.68
TPSA
110.33
LogP / Solubility
WLOGP
2.75
MLOGP
2.45
XLogP3
1.2
Consensus LogP
2.13
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-3.42
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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