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

C34H33F3N8O2 — CID 174270141

IUPAC3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C34H33F3N8O2/c1-43-20-40-42-32(43)25-5-4-22(17-38)12-26(25)24-15-30(39-7-6-21-2-3-21)41-31(16-24)45-19-28-27(33(45)46)13-23(14-29(28)34(35,36)37)18-44-8-10-47-11-9-44/h4-5,12-16,20-21H,2-3,6-11,18-19H2,1H3,(H,39,41)
InChIKeyLSWYOJJKTHFQNW-UHFFFAOYSA-N
MW642.69 g/mol
LogP5.64
Rot. Bonds9

About 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

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 (PubChem CID 174270141) has the molecular formula C34H33F3N8O2 and a molecular weight of 642.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID174270141
Molecular FormulaC34H33F3N8O2
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC Name3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C34H33F3N8O2/c1-43-20-40-42-32(43)25-5-4-22(17-38)12-26(25)24-15-30(39-7-6-21-2-3-21)41-31(16-24)45-19-28-27(33(45)46)13-23(14-29(28)34(35,36)37)18-44-8-10-47-11-9-44/h4-5,12-16,20-21H,2-3,6-11,18-19H2,1H3,(H,39,41)
InChIKeyLSWYOJJKTHFQNW-UHFFFAOYSA-N
XLogP5.64
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-[2-[5-(7-azaspiro[3.5]nonan-7-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyclopropylethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515153
3-[2-(2-cyclopropylethylamino)-6-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515156
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-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
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
3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174268990
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-[(cyclopropylmethylamino)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(1S,2S)-2-methylcyclopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515313
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
2-[1-[[[4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]acetonitrile
CID 171515457
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-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCOCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is LSWYOJJKTHFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O2/c1-43-20-40-42-32(43)25-5-4-22(17-38)12-26(25)24-15-30(39-7-6-21-2-3-21)41-31(16-24)45-19-28-27(33(45)46)13-23(14-29(28)34(35,36)37)18-44-8-10-47-11-9-44/h4-5,12-16,20-21H,2-3,6-11,18-19H2,1H3,(H,39,41).
What are the key properties of 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?
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 has a molecular weight of 642.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174270141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).