2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid

C58H46F2N6O5 — CID 135368773

IUPAC2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid
SMILESCOc1cccc(Cc2nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)cn3c2CC(=O)Oc2c(Cc3cccc(C)c3)nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)c(CC(=O)O)n23)c1
InChIInChI=1S/C58H46F2N6O5/c1-36-13-9-14-37(25-36)32-49-58(66-52(33-53(67)68)55(42-20-7-4-8-21-42)62-48(57(66)64-49)31-39-16-11-23-44(60)27-39)71-54(69)34-51-46(29-40-17-12-24-45(28-40)70-2)63-56-47(30-38-15-10-22-43(59)26-38)61-50(35-65(51)56)41-18-5-3-6-19-41/h3-28,35H,29-34H2,1-2H3,(H,67,68)
InChIKeyLQIMMISEFJZBFO-UHFFFAOYSA-N
MW945.04 g/mol
LogP10.84
Rot. Bonds16

About 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid

2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid (PubChem CID 135368773) has the molecular formula C58H46F2N6O5 and a molecular weight of 945.04 g/mol. Its IUPAC name is 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid
PubChem CID135368773
Molecular FormulaC58H46F2N6O5
Molecular Weight945.04 g/mol
Exact Mass944.35
IUPAC Name2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid
SMILESCOc1cccc(Cc2nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)cn3c2CC(=O)Oc2c(Cc3cccc(C)c3)nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)c(CC(=O)O)n23)c1
InChIInChI=1S/C58H46F2N6O5/c1-36-13-9-14-37(25-36)32-49-58(66-52(33-53(67)68)55(42-20-7-4-8-21-42)62-48(57(66)64-49)31-39-16-11-23-44(60)27-39)71-54(69)34-51-46(29-40-17-12-24-45(28-40)70-2)63-56-47(30-38-15-10-22-43(59)26-38)61-50(35-65(51)56)41-18-5-3-6-19-41/h3-28,35H,29-34H2,1-2H3,(H,67,68)
InChIKeyLQIMMISEFJZBFO-UHFFFAOYSA-N
XLogP10.84
TPSA133.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid?
The IUPAC name of 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid (CID 135368773) is 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid.
What is the SMILES notation for 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid?
The canonical SMILES for 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid is COc1cccc(Cc2nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)cn3c2CC(=O)Oc2c(Cc3cccc(C)c3)nc3c(Cc4cccc(F)c4)nc(-c4ccccc4)c(CC(=O)O)n23)c1.
What is the InChIKey of 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid?
The InChIKey is LQIMMISEFJZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46F2N6O5/c1-36-13-9-14-37(25-36)32-49-58(66-52(33-53(67)68)55(42-20-7-4-8-21-42)62-48(57(66)64-49)31-39-16-11-23-44(60)27-39)71-54(69)34-51-46(29-40-17-12-24-45(28-40)70-2)63-56-47(30-38-15-10-22-43(59)26-38)61-50(35-65(51)56)41-18-5-3-6-19-41/h3-28,35H,29-34H2,1-2H3,(H,67,68).
What are the key properties of 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid?
2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid has a molecular weight of 945.04 g/mol, XLogP of 10.84, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3-fluorophenyl)methyl]-3-[2-[8-[(3-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl]acetyl]oxy-2-[(3-methylphenyl)methyl]-6-phenylimidazo[1,2-a]pyrazin-5-yl]acetic acid is sourced from PubChem (CID 135368773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).