[email protected]
CAS 1415559-49-7 tert-butyl 2-(1-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)aMino)benzoyl)-3-hydroxyazetidin-3-yl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1415559-49-7

tert-butyl 2-(1-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)aMino)benzoyl)-3-hydroxyazetidin-3-yl)piperidine-1-carboxylate

  • Product code: SSC-051886
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1415559-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1415559-49-7 / tert-butyl 2-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidine-1-carboxylate

Standard CAS: 1415559-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415559-49-7
Multi CAS
No
Molecular Formula
C26H29F3IN3O4
Molecular Weight
631.400000
Exact Mass
631.115490
SMILES
CC(C)(C)OC(=O)N1CCCCC1C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
InChI
InChI=1S/C26H29F3IN3O4/c1-25(2,3)37-24(35)33-11-5-4-6-20(33)26(36)13-32(14-26)23(34)16-8-9-17(27)21(29)22(16)31-19-10-7-15(30)12-18(19)28/h7-10,12,20,31,36H,4-6,11,13-14H2,1-3H3
InChIKey
MBDPIJDSBJZNGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
140.19
TPSA
82.11

LogP / Solubility

WLOGP
5.43
MLOGP
4.83
XLogP3
5.2
Consensus LogP
5.15
Log S (ESOL)
-7.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us