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CAS 312904-62-4 1(2H)-PyrazineacetaMide, 6-chloro-3-[[2,2-difluoro-2-(2-pyridinyl)ethyl]aMino]-N-[(3-fluoro-2-pyridinyl)Methyl]-2-oxo- molecular structure lightbox
CAS RN: 312904-62-4

1(2H)-PyrazineacetaMide, 6-chloro-3-[[2,2-difluoro-2-(2-pyridinyl)ethyl]aMino]-N-[(3-fluoro-2-pyridinyl)Methyl]-2-oxo-

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Batchno.20260106 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS312904-62-4
  • Purity/Analytical Methods: >99.0%
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312904-62-4 / 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-2-pyridinyl)methyl]acetamide

Standard CAS: 312904-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
312904-62-4
Multi CAS
No
Molecular Formula
C19H16CLF3N6O2
Molecular Weight
452.800000
Exact Mass
452.097536
InChI
InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
InChIKey
AATHXZYXWMKUFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
106.17
TPSA
101.8

LogP / Solubility

WLOGP
2.35
MLOGP
2.09
XLogP3
1.1
Consensus LogP
1.85
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
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)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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