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CAS 1021950-26-4 DCL000409(XL184) molecular structure lightbox
CAS RN: 1021950-26-4

DCL000409(XL184)

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Batchno.20260619 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1021950-26-4
  • Purity/Analytical Methods: >99.0%
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1021950-26-4 / 1-N'-(4-fluorophenyl)-1-N-[4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

DTXSID40648066 | N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide | N~1~-(4-Fluorophenyl)-N'~1~-{4-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}cyclopropane-1,1-dicarboxamide

Standard CAS: 1021950-26-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1021950-26-4
Multi CAS
Yes
Molecular Formula
C31H31FN6O5
Molecular Weight
586.600000
Exact Mass
586.233996
SMILES
C1CC1(C(=O)NC2=CC=C(C=C2)OC3=C4C=C(NC4=NC=C3)C(=O)NCCN5CCOCC5)C(=O)NC6=CC=C(C=C6)F
InChI
InChI=1S/C31H31FN6O5/c32-20-1-3-21(4-2-20)35-29(40)31(10-11-31)30(41)36-22-5-7-23(8-6-22)43-26-9-12-33-27-24(26)19-25(37-27)28(39)34-13-14-38-15-17-42-18-16-38/h1-9,12,19H,10-11,13-18H2,(H,33,37)(H,34,39)(H,35,40)(H,36,41)
InChIKey
PKOVTRMHYNEBDU-UHFFFAOYSA-N
Synonyms
DTXSID40648066 N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide N~1~-(4-Fluorophenyl)-N'~1~-{4-[(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl}cyclopropane-1,1-dicarboxamide RefChem:1093416 DTXCID00598816

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
4
Molar refractivity
157.53
TPSA
137.68

LogP / Solubility

WLOGP
3.91
MLOGP
3.49
XLogP3
3.8
Consensus LogP
3.73
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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