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CAS 2197061-68-8 1-(Tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-indazol-4-ol molecular structure lightbox
CAS RN: 2197061-68-8

1-(Tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-indazol-4-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINT901788
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2197061-68-8 / 1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-ol

Standard CAS: 2197061-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2197061-68-8
Multi CAS
No
Molecular Formula
C13H13F3N2O2
Molecular Weight
286.250000
Exact Mass
286.092912
SMILES
C1CCOC(C1)N2C3=C(C=N2)C(=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C13H13F3N2O2/c14-13(15,16)9-4-5-10-8(12(9)19)7-17-18(10)11-3-1-2-6-20-11/h4-5,7,11,19H,1-3,6H2
InChIKey
QORUNXBAJPJHMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.24
TPSA
47.28

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
2.9
Consensus LogP
3.14
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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