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

C27H23F4N5O — CID 58179319

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

(2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 58179319) has the molecular formula C27H23F4N5O and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 58179319
• Molecular Formula: C27H23F4N5O
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
• InChI: InChI=1S/C27H23F4N5O/c28-18-4-2-17(3-5-18)25-26(33-20-8-6-19(29)7-9-20)36-12-11-35(15-24(36)34-25)27(37)23(32)14-16-1-10-21(30)22(31)13-16/h1-10,13,23,33H,11-12,14-15,32H2/t23-/m0/s1
• InChIKey: FGXXEONUVUTGJL-QHCPKHFHSA-N
• XLogP: 4.76
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 58179319) is (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1.

What is the InChIKey of (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The InChIKey is FGXXEONUVUTGJL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F4N5O/c28-18-4-2-17(3-5-18)25-26(33-20-8-6-19(29)7-9-20)36-12-11-35(15-24(36)34-25)27(37)23(32)14-16-1-10-21(30)22(31)13-16/h1-10,13,23,33H,11-12,14-15,32H2/t23-/m0/s1.

What are the key properties of (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

(2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 509.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(3,4-difluorophenyl)-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 58179319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).