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CAS 2166558-11-6 “JNJ-55308942(JNJ55308942)” molecular structure lightbox
CAS RN: 2166558-11-6

“JNJ-55308942(JNJ55308942)”

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Batchno.20250704 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2166558-11-6
  • Purity/Analytical Methods: >99.0%
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2166558-11-6 / [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methanone

Standard CAS: 2166558-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2166558-11-6
Multi CAS
No
Molecular Formula
C17H12F5N7O
Molecular Weight
425.300000
Exact Mass
425.102349
SMILES
C[C@H]1CC2=C(CN1C(=O)C3=C(C(=NC=C3)C(F)(F)F)F)N=NN2C4=NC=C(C=N4)F
InChI
InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
InChIKey
LMDWZBQISRTEBH-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
89.14
TPSA
89.69

LogP / Solubility

WLOGP
2.34
MLOGP
2.08
XLogP3
1.5
Consensus LogP
1.97
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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