2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole

C38H32F2N12 — CID 123701571

IUPAC2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
SMILESCc1ncc(CCc2ncc(C)n3nc(C(F)Cc4cn5c(n4)-c4ccccc4C5)nc23)n2nc(CC(F)c3cn4c(n3)-c3ccccc3C4)nc12
InChIInChI=1S/C38H32F2N12/c1-21-15-42-31(38-46-34(48-51(21)38)30(40)13-25-19-49-17-23-7-3-5-9-27(23)36(49)43-25)12-11-26-16-41-22(2)35-45-33(47-52(26)35)14-29(39)32-20-50-18-24-8-4-6-10-28(24)37(50)44-32/h3-10,15-16,19-20,29-30H,11-14,17-18H2,1-2H3
InChIKeyGOVJKRJCLLDHIR-UHFFFAOYSA-N
MW694.75 g/mol
LogP5.92
Rot. Bonds9

About 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole

2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole (PubChem CID 123701571) has the molecular formula C38H32F2N12 and a molecular weight of 694.75 g/mol. Its IUPAC name is 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole.

Molecular Properties

Compound Name2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
PubChem CID123701571
Molecular FormulaC38H32F2N12
Molecular Weight694.75 g/mol
Exact Mass694.28
IUPAC Name2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole
SMILESCc1ncc(CCc2ncc(C)n3nc(C(F)Cc4cn5c(n4)-c4ccccc4C5)nc23)n2nc(CC(F)c3cn4c(n3)-c3ccccc3C4)nc12
InChIInChI=1S/C38H32F2N12/c1-21-15-42-31(38-46-34(48-51(21)38)30(40)13-25-19-49-17-23-7-3-5-9-27(23)36(49)43-25)12-11-26-16-41-22(2)35-45-33(47-52(26)35)14-29(39)32-20-50-18-24-8-4-6-10-28(24)37(50)44-32/h3-10,15-16,19-20,29-30H,11-14,17-18H2,1-2H3
InChIKeyGOVJKRJCLLDHIR-UHFFFAOYSA-N
XLogP5.92
TPSA121.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole with MolForge

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Related Compounds

US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
5,8-Dimethyl-2-(2-phenylimidazo[1,2-a]pyridin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 71151969
2-[2-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[1,2-a]pyridin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 71153166
US8796304, 2-[2-(5,8-Bis(trideuteromethyl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-5,5-dideutero-5H-imidazo[2,1-a]isoindole
CID 57331250
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-9-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670567
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-5,6-dihydro-imidazo[2,1-a]isoquinoline
CID 69670819
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-7-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670870
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
CID 69670974
(S)-7-(4-fluorophenyl)-8-(3-methylimidazo[1,2-a] pyridin-6-yl)-2-((l-methylpyrrolidin-2-yl)methyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490652
2-(2,6-Difluorobenzyl)-8-(3-methylimidazo[l,2-a] pyridin-6-yl)-7-(pyrrolidin-1-yl)-[1,2,4]triazolo [1,5-c]pyrimidin-5-amine
CID 146490653
(R)-7-(4-fluorophenyl)-8-(3-methylimidazo[l,2-a]pyrdin-6-yl)-2-((1-methylpyrrolidin-2-yl)meth yl)-[l,2,4]triazolo[l,5-c]pyrimidin-5-amine
CID 146490656

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole?
The IUPAC name of 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole (CID 123701571) is 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole.
What is the SMILES notation for 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole?
The canonical SMILES for 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole is Cc1ncc(CCc2ncc(C)n3nc(C(F)Cc4cn5c(n4)-c4ccccc4C5)nc23)n2nc(CC(F)c3cn4c(n3)-c3ccccc3C4)nc12.
What is the InChIKey of 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole?
The InChIKey is GOVJKRJCLLDHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N12/c1-21-15-42-31(38-46-34(48-51(21)38)30(40)13-25-19-49-17-23-7-3-5-9-27(23)36(49)43-25)12-11-26-16-41-22(2)35-45-33(47-52(26)35)14-29(39)32-20-50-18-24-8-4-6-10-28(24)37(50)44-32/h3-10,15-16,19-20,29-30H,11-14,17-18H2,1-2H3.
What are the key properties of 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole?
2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole has a molecular weight of 694.75 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[5-[2-[2-[1-fluoro-2-(5H-imidazo[2,1-a]isoindol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]ethyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-5H-imidazo[2,1-a]isoindole is sourced from PubChem (CID 123701571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).