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CAS 304644-92-6 N-(3-cyano-1-pentyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-4-fluorobenzamide molecular structure lightbox
CAS RN: 304644-92-6

N-(3-cyano-1-pentyl-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-4-fluorobenzamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251217 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINN916420
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304644-92-6 / N-(3-cyano-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide

Standard CAS: 304644-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
304644-92-6
Multi CAS
No
Molecular Formula
C23FH20N5O
Molecular Weight
401.400000
Exact Mass
401.165188
InChI
InChI=1S/C23H20FN5O/c1-2-3-6-13-29-21(28-23(30)15-9-11-16(24)12-10-15)17(14-25)20-22(29)27-19-8-5-4-7-18(19)26-20/h4-5,7-12H,2-3,6,13H2,1H3,(H,28,30)
InChIKey
DDUHEYIJJVIIBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
19
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.63
TPSA
83.6

LogP / Solubility

WLOGP
5.04
MLOGP
4.46
XLogP3
4.7
Consensus LogP
4.73
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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