4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one

C22H22F3N5O — CID 90192006

IUPAC4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESNCCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H22F3N5O/c23-15-5-3-14(4-6-15)21-22(27-16-7-8-17(24)18(25)12-16)30-11-10-29(13-19(30)28-21)20(31)2-1-9-26/h3-8,12,27H,1-2,9-11,13,26H2
InChIKeyLMCHTCXLYKDVTQ-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.79
Rot. Bonds6

About 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one

4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (PubChem CID 90192006) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
PubChem CID90192006
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESNCCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H22F3N5O/c23-15-5-3-14(4-6-15)21-22(27-16-7-8-17(24)18(25)12-16)30-11-10-29(13-19(30)28-21)20(31)2-1-9-26/h3-8,12,27H,1-2,9-11,13,26H2
InChIKeyLMCHTCXLYKDVTQ-UHFFFAOYSA-N
XLogP3.79
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (CID 90192006) is 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is NCCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The InChIKey is LMCHTCXLYKDVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-15-5-3-14(4-6-15)21-22(27-16-7-8-17(24)18(25)12-16)30-11-10-29(13-19(30)28-21)20(31)2-1-9-26/h3-8,12,27H,1-2,9-11,13,26H2.
What are the key properties of 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one has a molecular weight of 429.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 90192006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).