3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C35H28ClFN6O2 — CID 146307060

IUPAC3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)cn3nc(Cc4c(F)cccc4Cl)nc23)cc1
InChIInChI=1S/C35H28ClFN6O2/c1-44-27-13-9-23(10-14-27)20-42(21-24-11-15-28(45-2)16-12-24)34-35-40-33(18-29-30(36)7-4-8-31(29)37)41-43(35)22-32(39-34)26-6-3-5-25(17-26)19-38/h3-17,22H,18,20-21H2,1-2H3
InChIKeyBCNLKPLFQUTLFS-UHFFFAOYSA-N
MW619.10 g/mol
LogP7.27
Rot. Bonds10

About 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307060) has the molecular formula C35H28ClFN6O2 and a molecular weight of 619.10 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307060
Molecular FormulaC35H28ClFN6O2
Molecular Weight619.10 g/mol
Exact Mass618.19
IUPAC Name3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)cn3nc(Cc4c(F)cccc4Cl)nc23)cc1
InChIInChI=1S/C35H28ClFN6O2/c1-44-27-13-9-23(10-14-27)20-42(21-24-11-15-28(45-2)16-12-24)34-35-40-33(18-29-30(36)7-4-8-31(29)37)41-43(35)22-32(39-34)26-6-3-5-25(17-26)19-38/h3-17,22H,18,20-21H2,1-2H3
InChIKeyBCNLKPLFQUTLFS-UHFFFAOYSA-N
XLogP7.27
TPSA88.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
3-(6-chloroimidazo[1,2-b]pyridazin-2-yl)benzonitrile
CID 46835564
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-methyl-2-pyridinyl)methoxy]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307303
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
CID 107646385
3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile
CID 91334000
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2,5-dimethoxyphenyl)pyridazin-3-one
CID 7671894
3-[1-ethyl-5-[2-(4-fluorophenyl)ethyl]pyrazol-3-yl]benzonitrile
CID 69426394
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-7-methyl-3H-imidazo[4,5-c]pyridin-6-yl]-methylamino]-3-chlorobenzonitrile
CID 126485456

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307060) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3)cn3nc(Cc4c(F)cccc4Cl)nc23)cc1.
What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is BCNLKPLFQUTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClFN6O2/c1-44-27-13-9-23(10-14-27)20-42(21-24-11-15-28(45-2)16-12-24)34-35-40-33(18-29-30(36)7-4-8-31(29)37)41-43(35)22-32(39-34)26-6-3-5-25(17-26)19-38/h3-17,22H,18,20-21H2,1-2H3.
What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 619.10 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).