1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

C42H34F2N8 — CID 146532367

IUPAC1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESC=CC12Cc3ccc(c1c3)N1c3nccnc3N(c3ccccc3)C1C2(CC)C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C
InChIInChI=1S/C42H34F2N8/c1-4-41-25-27-11-17-34(32(41)24-27)52-38-36(46-20-22-48-38)49(30-9-7-6-8-10-30)40(52)42(41,5-2)39-50(31-15-12-28(43)13-16-31)35-37(47-21-19-45-35)51(39)33-18-14-29(44)23-26(33)3/h4,6-24,39-40H,1,5,25H2,2-3H3
InChIKeyHLZKKIQDBZDJJL-UHFFFAOYSA-N
MW688.79 g/mol
LogP9.18
Rot. Bonds6

About 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (PubChem CID 146532367) has the molecular formula C42H34F2N8 and a molecular weight of 688.79 g/mol. Its IUPAC name is 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
PubChem CID146532367
Molecular FormulaC42H34F2N8
Molecular Weight688.79 g/mol
Exact Mass688.29
IUPAC Name1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESC=CC12Cc3ccc(c1c3)N1c3nccnc3N(c3ccccc3)C1C2(CC)C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C
InChIInChI=1S/C42H34F2N8/c1-4-41-25-27-11-17-34(32(41)24-27)52-38-36(46-20-22-48-38)49(30-9-7-6-8-10-30)40(52)42(41,5-2)39-50(31-15-12-28(43)13-16-31)35-37(47-21-19-45-35)51(39)33-18-14-29(44)23-26(33)3/h4,6-24,39-40H,1,5,25H2,2-3H3
InChIKeyHLZKKIQDBZDJJL-UHFFFAOYSA-N
XLogP9.18
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The IUPAC name of 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (CID 146532367) is 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The canonical SMILES for 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is C=CC12Cc3ccc(c1c3)N1c3nccnc3N(c3ccccc3)C1C2(CC)C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C.
What is the InChIKey of 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The InChIKey is HLZKKIQDBZDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F2N8/c1-4-41-25-27-11-17-34(32(41)24-27)52-38-36(46-20-22-48-38)49(30-9-7-6-8-10-30)40(52)42(41,5-2)39-50(31-15-12-28(43)13-16-31)35-37(47-21-19-45-35)51(39)33-18-14-29(44)23-26(33)3/h4,6-24,39-40H,1,5,25H2,2-3H3.
What are the key properties of 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene has a molecular weight of 688.79 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-ethyl-2-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4-phenyl-4,6,9,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 146532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).