CAS RN: 1809010-50-1
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Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260112 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1809010-50-1
- Purity/Analytical Methods: >99.0%
1809010-50-1 / 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
Basic Information
CAS
1809010-50-1
Multi CAS
No
Molecular Formula
C30H26F4N6O
Molecular Weight
562.600000
Exact Mass
562.210422
SMILES
C1CC1CN[C@@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N
InChI
InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1
InChIKey
UXNXMBYCBRBRFD-MUUNZHRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
144.54
TPSA
108.76
LogP / Solubility
WLOGP
5.7
MLOGP
5.06
XLogP3
4.5
Consensus LogP
5.09
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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