5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C34H33F4N9O — CID 171515330

IUPAC5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCCN(CC)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)c(F)cc3-c3nncn3C)cc(NCC(C)C#N)n1)C2=O
InChIInChI=1S/C34H33F4N9O/c1-5-7-46(6-2)17-21-8-26-27(28(9-21)34(36,37)38)18-47(33(26)48)31-12-22(11-30(43-31)41-16-20(3)14-39)24-10-23(15-40)29(35)13-25(24)32-44-42-19-45(32)4/h8-13,19-20H,5-7,16-18H2,1-4H3,(H,41,43)
InChIKeyBAYJQKOZILKVNF-UHFFFAOYSA-N
MW659.69 g/mol
LogP6.54
Rot. Bonds11

About 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515330) has the molecular formula C34H33F4N9O and a molecular weight of 659.69 g/mol. Its IUPAC name is 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515330
Molecular FormulaC34H33F4N9O
Molecular Weight659.69 g/mol
Exact Mass659.27
IUPAC Name5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCCN(CC)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)c(F)cc3-c3nncn3C)cc(NCC(C)C#N)n1)C2=O
InChIInChI=1S/C34H33F4N9O/c1-5-7-46(6-2)17-21-8-26-27(28(9-21)34(36,37)38)18-47(33(26)48)31-12-22(11-30(43-31)41-16-20(3)14-39)24-10-23(15-40)29(35)13-25(24)32-44-42-19-45(32)4/h8-13,19-20H,5-7,16-18H2,1-4H3,(H,41,43)
InChIKeyBAYJQKOZILKVNF-UHFFFAOYSA-N
XLogP6.54
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515052
(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile
CID 171515592
3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174271725
3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515071
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;propane
CID 171515976
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515024
3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515318
3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(propan-2-ylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174267713
3-[2-(2-cyclopropylethylamino)-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174270141
4-[[6-[5-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]butanenitrile
CID 171515154
2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411585
4-[[6-[5-[[(3R)-3-ethoxy-3-methylpyrrolidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]butanenitrile
CID 174272861

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515330) is 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCCN(CC)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3cc(C#N)c(F)cc3-c3nncn3C)cc(NCC(C)C#N)n1)C2=O.
What is the InChIKey of 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is BAYJQKOZILKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N9O/c1-5-7-46(6-2)17-21-8-26-27(28(9-21)34(36,37)38)18-47(33(26)48)31-12-22(11-30(43-31)41-16-20(3)14-39)24-10-23(15-40)29(35)13-25(24)32-44-42-19-45(32)4/h8-13,19-20H,5-7,16-18H2,1-4H3,(H,41,43).
What are the key properties of 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 659.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyanopropylamino)-6-[5-[[ethyl(propyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).