3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

C34H27BrFN7O2 — CID 146307213

IUPAC3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3F)c(Br)n3nc(Cc4ccccn4)nc23)cc1
InChIInChI=1S/C34H27BrFN7O2/c1-44-26-13-9-22(10-14-26)20-42(21-23-11-15-27(45-2)16-12-23)33-34-39-29(18-25-7-3-4-17-38-25)41-43(34)32(35)31(40-33)28-8-5-6-24(19-37)30(28)36/h3-17H,18,20-21H2,1-2H3
InChIKeyMKJBZUVGHPOJPL-UHFFFAOYSA-N
MW664.54 g/mol
LogP6.77
Rot. Bonds10

About 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146307213) has the molecular formula C34H27BrFN7O2 and a molecular weight of 664.54 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
PubChem CID146307213
Molecular FormulaC34H27BrFN7O2
Molecular Weight664.54 g/mol
Exact Mass663.14
IUPAC Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3F)c(Br)n3nc(Cc4ccccn4)nc23)cc1
InChIInChI=1S/C34H27BrFN7O2/c1-44-26-13-9-22(10-14-26)20-42(21-23-11-15-27(45-2)16-12-23)33-34-39-29(18-25-7-3-4-17-38-25)41-43(34)32(35)31(40-33)28-8-5-6-24(19-37)30(28)36/h3-17H,18,20-21H2,1-2H3
InChIKeyMKJBZUVGHPOJPL-UHFFFAOYSA-N
XLogP6.77
TPSA101.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146307213) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3F)c(Br)n3nc(Cc4ccccn4)nc23)cc1.
What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The InChIKey is MKJBZUVGHPOJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrFN7O2/c1-44-26-13-9-22(10-14-26)20-42(21-23-11-15-27(45-2)16-12-23)33-34-39-29(18-25-7-3-4-17-38-25)41-43(34)32(35)31(40-33)28-8-5-6-24(19-37)30(28)36/h3-17H,18,20-21H2,1-2H3.
What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 664.54 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-5-bromo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146307213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).