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

C25H29FN4O2 — CID 58179218

IUPAC(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC(C)C)C3)cc1
InChIInChI=1S/C25H29FN4O2/c1-16(2)14-21(31)25(32)29-12-13-30-22(15-29)28-23(18-6-8-19(26)9-7-18)24(30)27-20-10-4-17(3)5-11-20/h4-11,16,21,27,31H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyFECGLSUPXGMXLW-NRFANRHFSA-N
MW436.53 g/mol
LogP4.49
Rot. Bonds6

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

(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one (PubChem CID 58179218) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one
PubChem CID58179218
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC(C)C)C3)cc1
InChIInChI=1S/C25H29FN4O2/c1-16(2)14-21(31)25(32)29-12-13-30-22(15-29)28-23(18-6-8-19(26)9-7-18)24(30)27-20-10-4-17(3)5-11-20/h4-11,16,21,27,31H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyFECGLSUPXGMXLW-NRFANRHFSA-N
XLogP4.49
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one?
The IUPAC name of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one (CID 58179218) is (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one is Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)[C@@H](O)CC(C)C)C3)cc1.
What is the InChIKey of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one?
The InChIKey is FECGLSUPXGMXLW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16(2)14-21(31)25(32)29-12-13-30-22(15-29)28-23(18-6-8-19(26)9-7-18)24(30)27-20-10-4-17(3)5-11-20/h4-11,16,21,27,31H,12-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one?
(2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one has a molecular weight of 436.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 58179218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).