CAS 1587727-31-8 2-((S)-1-((2S,5R)-5-(4-CHLORO-5-FLUORO-2-(TRIFLUOROMETHYL)PHENYL)TETRAHYDROFURAN-2-YL)ETHYL)-7-(4-METHYL-1H-IMIDAZOL-1-YL)-3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE molecular structure

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CAS RN: 1587727-31-8

2-((S)-1-((2S,5R)-5-(4-CHLORO-5-FLUORO-2-(TRIFLUOROMETHYL)PHENYL)TETRAHYDROFURAN-2-YL)ETHYL)-7-(4-METHYL-1H-IMIDAZOL-1-YL)-3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE

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1 package records0 with current stock1 grade group

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20250926	10mg	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS1587727-31-8
Purity/Analytical Methods: >99.0%

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1587727-31-8 / 2-[(1S)-1-[(2S,5R)-5-[4-chloro-5-fluoro-2-(trifluoromethyl)phenyl]oxolan-2-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

Standard CAS: 1587727-31-8 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1587727-31-8

Multi CAS

Molecular Formula

C25H23ClF4N4O3

Molecular Weight

538.900000

Exact Mass

538.139481

SMILES

CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)[C@@H]4CC[C@@H](O4)C5=CC(=C(C=C5C(F)(F)F)Cl)F

InChI

InChI=1S/C25H23ClF4N4O3/c1-13-11-32(12-31-13)19-3-4-20-24(36)33(7-8-34(20)23(19)35)14(2)21-5-6-22(37-21)15-9-18(27)17(26)10-16(15)25(28,29)30/h3-4,9-12,14,21-22H,5-8H2,1-2H3/t14-,21-,22+/m0/s1

InChIKey

AKCDDYGYIGPEKL-JQOQJDEVSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

Molar refractivity

126.32

TPSA

69.36

LogP / Solubility

WLOGP

4.92

MLOGP

4.37

XLogP3

4.2

Consensus LogP

4.5

Log S (ESOL)

-6.36

Class (ESOL)

Insoluble

Log S (Ali)

-7.53

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.73

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.52

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

6.5

2-((S)-1-((2S,5R)-5-(4-CHLORO-5-FLUORO-2-(TRIFLUOROMETHYL)PHENYL)TETRAHYDROFURAN-2-YL)ETHYL)-7-(4-METHYL-1H-IMIDAZOL-1-YL)-3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE

Product Availability

1587727-31-8 / 2-[(1S)-1-[(2S,5R)-5-[4-chloro-5-fluoro-2-(trifluoromethyl)phenyl]oxolan-2-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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