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

C21H19F3N4O — CID 123553952

IUPAC1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H19F3N4O/c1-2-19(29)27-9-10-28-18(12-27)26-20(13-3-5-14(22)6-4-13)21(28)25-15-7-8-16(23)17(24)11-15/h3-8,11,25H,2,9-10,12H2,1H3
InChIKeyQBNXLKYFPLMESH-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.46
Rot. Bonds4

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

1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 123553952) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID123553952
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H19F3N4O/c1-2-19(29)27-9-10-28-18(12-27)26-20(13-3-5-14(22)6-4-13)21(28)25-15-7-8-16(23)17(24)11-15/h3-8,11,25H,2,9-10,12H2,1H3
InChIKeyQBNXLKYFPLMESH-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 123553952) is 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is QBNXLKYFPLMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-2-19(29)27-9-10-28-18(12-27)26-20(13-3-5-14(22)6-4-13)21(28)25-15-7-8-16(23)17(24)11-15/h3-8,11,25H,2,9-10,12H2,1H3.
What are the key properties of 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 400.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 123553952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).