CAS RN: 1415560-69-8
PF 02341066 hydrochloride
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1415560-69-8
- Purity/Analytical Methods: >99.0%
1415560-69-8 / 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
Basic Information
CAS
1415560-69-8
Multi CAS
No
Molecular Formula
C21H23Cl3FN5O
Molecular Weight
486.800000
Exact Mass
485.095222
SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N.Cl
InChI
InChI=1S/C21H22Cl2FN5O.ClH/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15;/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27);1H/t12-;/m1./s1
InChIKey
BTDNHKQCPIBABF-UTONKHPSSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
123.72
TPSA
77.99
LogP / Solubility
WLOGP
5.46
MLOGP
4.84
XLogP3
5.46
Consensus LogP
5.25
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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