![CAS 1356935-80-2 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(2S)-2-pyrrolidinylMethyl]aMino]-3-Cyclobutene-1,2-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1356935-80-2.gif)
CAS RN: 1356935-80-2
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(2S)-2-pyrrolidinylMethyl]aMino]-3-Cyclobutene-1,2-dione
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1356935-80-2
- Purity/Analytical Methods: >99.0%
1356935-80-2 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-pyrrolidin-2-yl]methylamino]cyclobut-3-ene-1,2-dione
Basic Information
CAS
1356935-80-2
Multi CAS
No
Molecular Formula
C17H15F6N3O2
Molecular Weight
407.310000
Exact Mass
407.106846
SMILES
C1C[C@H](NC1)CNC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H15F6N3O2/c18-16(19,20)8-4-9(17(21,22)23)6-11(5-8)26-13-12(14(27)15(13)28)25-7-10-2-1-3-24-10/h4-6,10,24-26H,1-3,7H2/t10-/m0/s1
InChIKey
UGWHNGHXJQANLX-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
90.6
TPSA
70.23
LogP / Solubility
WLOGP
3.23
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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