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CAS 1245914-66-2 1H-Pyrrolo[2,3-c]pyridine, 2,3-dihydro-5-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 1245914-66-2

1H-Pyrrolo[2,3-c]pyridine, 2,3-dihydro-5-(trifluoroMethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1245914-66-2
  • Purity/Analytical Methods: >99.0%
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1245914-66-2 / 5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridine

Standard CAS: 1245914-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245914-66-2
Multi CAS
No
Molecular Formula
C8H7F3N2
Molecular Weight
188.150000
Exact Mass
188.056133
SMILES
C1CNC2=CN=C(C=C21)C(F)(F)F
InChI
InChI=1S/C8H7F3N2/c9-8(10,11)7-3-5-1-2-12-6(5)4-13-7/h3-4,12H,1-2H2
InChIKey
MJHZJUUCLIDNLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.43
TPSA
24.92

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.9
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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