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CAS 1446090-79-4 5-((1-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-5-yl)oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one molecular structure lightbox
CAS RN: 1446090-79-4

5-((1-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-5-yl)oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

Product Availability

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7 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251021 100mg Out of stock Inquiry
Batchno.20251110 10mg Out of stock Inquiry
Batchno.20250214 1mg In stock Shanghai Inquiry
Batchno.20251029 250mg Out of stock Inquiry
Batchno.20250515 25mg Out of stock Inquiry
Batchno.20260518 50mg Out of stock Inquiry
Batchno.20251209 5mg Out of stock Inquiry
  • Product code: starshine_CAS1446090-79-4
  • Purity/Analytical Methods: >99.0%
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1446090-79-4 / 5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

Standard CAS: 1446090-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446090-79-4
Multi CAS
No
Molecular Formula
C25H17F3N4O3
Molecular Weight
478.400000
Exact Mass
478.125275
SMILES
C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)O[C@H]5[C@@H]4[C@@H]5C6=NC7=C(N6)C=C(C=C7)C(F)(F)F
InChI
InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
InChIKey
NGFFVZQXSRKHBM-FKBYEOEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
118.7
TPSA
89.13

LogP / Solubility

WLOGP
5.3
MLOGP
4.69
XLogP3
3.7
Consensus LogP
4.56
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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