(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane

C23H26ClFN4O2S — CID 159727852

IUPAC(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane
SMILESCC(C)[C@H](O)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1.S
InChIInChI=1S/C23H24ClFN4O2.H2S/c1-14(2)21(30)23(31)28-11-12-29-19(13-28)27-20(15-3-7-17(25)8-4-15)22(29)26-18-9-5-16(24)6-10-18;/h3-10,14,21,26,30H,11-13H2,1-2H3;1H2/t21-;/m0./s1
InChIKeyNAVYSIBKEWRINB-BOXHHOBZSA-N
MW477.01 g/mol
LogP4.56
Rot. Bonds5

About (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane

(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane (PubChem CID 159727852) has the molecular formula C23H26ClFN4O2S and a molecular weight of 477.01 g/mol. Its IUPAC name is (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane.

Molecular Properties

Compound Name(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane
PubChem CID159727852
Molecular FormulaC23H26ClFN4O2S
Molecular Weight477.01 g/mol
Exact Mass476.14
IUPAC Name(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane
SMILESCC(C)[C@H](O)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1.S
InChIInChI=1S/C23H24ClFN4O2.H2S/c1-14(2)21(30)23(31)28-11-12-29-19(13-28)27-20(15-3-7-17(25)8-4-15)22(29)26-18-9-5-16(24)6-10-18;/h3-10,14,21,26,30H,11-13H2,1-2H3;1H2/t21-;/m0./s1
InChIKeyNAVYSIBKEWRINB-BOXHHOBZSA-N
XLogP4.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane?
The IUPAC name of (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane (CID 159727852) is (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane.
What is the SMILES notation for (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane?
The canonical SMILES for (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane is CC(C)[C@H](O)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1.S.
What is the InChIKey of (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane?
The InChIKey is NAVYSIBKEWRINB-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H24ClFN4O2.H2S/c1-14(2)21(30)23(31)28-11-12-29-19(13-28)27-20(15-3-7-17(25)8-4-15)22(29)26-18-9-5-16(24)6-10-18;/h3-10,14,21,26,30H,11-13H2,1-2H3;1H2/t21-;/m0./s1.
What are the key properties of (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane?
(2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane has a molecular weight of 477.01 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-3-methylbutan-1-one;sulfane is sourced from PubChem (CID 159727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).