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

C22H20F3N5O — CID 66888629

IUPAC[(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
SMILESO=C([C@@H]1CCN1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H20F3N5O/c23-14-3-1-13(2-4-14)20-21(27-15-5-6-16(24)17(25)11-15)30-10-9-29(12-19(30)28-20)22(31)18-7-8-26-18/h1-6,11,18,26-27H,7-10,12H2/t18-/m0/s1
InChIKeyWPLNGCIUUYYOKN-SFHVURJKSA-N
MW427.43 g/mol
LogP3.42
Rot. Bonds4

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

[(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone (PubChem CID 66888629) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
PubChem CID66888629
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name[(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
SMILESO=C([C@@H]1CCN1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H20F3N5O/c23-14-3-1-13(2-4-14)20-21(27-15-5-6-16(24)17(25)11-15)30-10-9-29(12-19(30)28-20)22(31)18-7-8-26-18/h1-6,11,18,26-27H,7-10,12H2/t18-/m0/s1
InChIKeyWPLNGCIUUYYOKN-SFHVURJKSA-N
XLogP3.42
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The IUPAC name of [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone (CID 66888629) is [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone is O=C([C@@H]1CCN1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The InChIKey is WPLNGCIUUYYOKN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-14-3-1-13(2-4-14)20-21(27-15-5-6-16(24)17(25)11-15)30-10-9-29(12-19(30)28-20)22(31)18-7-8-26-18/h1-6,11,18,26-27H,7-10,12H2/t18-/m0/s1.
What are the key properties of [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
[(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone has a molecular weight of 427.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-azetidin-2-yl]-[3-(3,4-difluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66888629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).