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

C27H23ClF2N4O — CID 58179426

IUPAC1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C27H23ClF2N4O/c28-22-12-11-21(16-23(22)30)31-27-26(19-7-9-20(29)10-8-19)32-24-17-33(14-15-34(24)27)25(35)13-6-18-4-2-1-3-5-18/h1-5,7-12,16,31H,6,13-15,17H2
InChIKeyLATODOKVQZCASC-UHFFFAOYSA-N
MW492.96 g/mol
LogP6.20
Rot. Bonds6

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

1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one (PubChem CID 58179426) has the molecular formula C27H23ClF2N4O and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one
PubChem CID58179426
Molecular FormulaC27H23ClF2N4O
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C27H23ClF2N4O/c28-22-12-11-21(16-23(22)30)31-27-26(19-7-9-20(29)10-8-19)32-24-17-33(14-15-34(24)27)25(35)13-6-18-4-2-1-3-5-18/h1-5,7-12,16,31H,6,13-15,17H2
InChIKeyLATODOKVQZCASC-UHFFFAOYSA-N
XLogP6.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one (CID 58179426) is 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one?
The InChIKey is LATODOKVQZCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O/c28-22-12-11-21(16-23(22)30)31-27-26(19-7-9-20(29)10-8-19)32-24-17-33(14-15-34(24)27)25(35)13-6-18-4-2-1-3-5-18/h1-5,7-12,16,31H,6,13-15,17H2.
What are the key properties of 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one?
1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one has a molecular weight of 492.96 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 58179426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).