![CAS 1374356-45-2 2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1374356-45-2.gif)
CAS RN: 1374356-45-2
2-Pyridinamine, 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-
Product Availability
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7 package records6 with current stock3 grade groups
- Product code: starshine_CAS1374356-45-2
- Purity/Analytical Methods: >99.0%
1374356-45-2 / 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
Basic Information
CAS
1374356-45-2
Multi CAS
No
Molecular Formula
C21H22Cl2FN5O
Molecular Weight
450.300000
Exact Mass
449.118544
SMILES
C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
InChI
InChI=1S/C21H22Cl2FN5O/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)/t12-/m0/s1
InChIKey
KTEIFNKAUNYNJU-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.47
TPSA
77.99
LogP / Solubility
WLOGP
5.04
MLOGP
4.46
XLogP3
3.7
Consensus LogP
4.4
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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