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CAS 1627607-88-8 (S)-PFI-2 (hydrochloride) molecular structure lightbox
CAS RN: 1627607-88-8

(S)-PFI-2 (hydrochloride)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1627607-88-8
  • Purity/Analytical Methods: >99.0%
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1627607-88-8 / 8-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide;hydrochloride

Standard CAS: 1627607-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627607-88-8
Multi CAS
No
Molecular Formula
C23H26ClF4N3O3S
Molecular Weight
536.000000
Exact Mass
535.131953
SMILES
C1CCN(C1)C(=O)[C@H](CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F.Cl
InChI
InChI=1S/C23H25F4N3O3S.ClH/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27;/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2;1H/t21-;/m0./s1
InChIKey
ZADKZNVAJGEFLC-BOXHHOBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
124.13
TPSA
78.51

LogP / Solubility

WLOGP
3.42
MLOGP
3.05
XLogP3
3.42
Consensus LogP
3.3
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

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

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