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

C24H24FN5O2 — CID 58179118

IUPAC1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one
SMILES[C-]#[N+]c1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CC(C)(C)O)C3)cc1
InChIInChI=1S/C24H24FN5O2/c1-24(2,32)14-21(31)29-12-13-30-20(15-29)28-22(16-4-6-17(25)7-5-16)23(30)27-19-10-8-18(26-3)9-11-19/h4-11,27,32H,12-15H2,1-2H3
InChIKeyFYZOHMPABZWDPD-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.49
Rot. Bonds5

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

1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 58179118) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one
PubChem CID58179118
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one
SMILES[C-]#[N+]c1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CC(C)(C)O)C3)cc1
InChIInChI=1S/C24H24FN5O2/c1-24(2,32)14-21(31)29-12-13-30-20(15-29)28-22(16-4-6-17(25)7-5-16)23(30)27-19-10-8-18(26-3)9-11-19/h4-11,27,32H,12-15H2,1-2H3
InChIKeyFYZOHMPABZWDPD-UHFFFAOYSA-N
XLogP4.49
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one (CID 58179118) is 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one is [C-]#[N+]c1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CC(C)(C)O)C3)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one?
The InChIKey is FYZOHMPABZWDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-24(2,32)14-21(31)29-12-13-30-20(15-29)28-22(16-4-6-17(25)7-5-16)23(30)27-19-10-8-18(26-3)9-11-19/h4-11,27,32H,12-15H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one?
1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 433.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-(4-isocyanoanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 58179118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).