![CAS 1108745-38-5 Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1108745-38-5.gif)
CAS RN: 1108745-38-5
Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1108745-38-5
- Purity/Analytical Methods: >99.0%
1108745-38-5 / N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]Benzamide | Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]- | SCHEMBL3513707
Basic Information
CAS
1108745-38-5
Multi CAS
No
Molecular Formula
C33H33F5N6O3
Molecular Weight
656.600000
Exact Mass
656.253430
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)N(C6CCOCC6)C(=O)C(F)(F)F
InChI
InChI=1S/C33H33F5N6O3/c1-42-8-10-43(11-9-42)25-3-4-26(29(19-25)44(32(46)33(36,37)38)24-6-12-47-13-7-24)31(45)39-30-27-17-20(2-5-28(27)40-41-30)14-21-15-22(34)18-23(35)16-21/h2-5,15-19,24H,6-14H2,1H3,(H2,39,40,41,45)
InChIKey
DAXQEJSQDHWUGJ-UHFFFAOYSA-N
Synonyms
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]Benzamide
Benzamide, N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-
SCHEMBL3513707
DAXQEJSQDHWUGJ-UHFFFAOYSA-N
DB-125652
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
21
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
166.74
TPSA
93.8
LogP / Solubility
WLOGP
5.51
MLOGP
4.9
XLogP3
5.7
Consensus LogP
5.37
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
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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