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

C38H39F3N8O — CID 171515153

IUPAC3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)CC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C38H39F3N8O/c1-47-23-44-46-35(47)28-6-5-25(20-42)15-29(28)27-18-33(43-12-7-24-3-4-24)45-34(19-27)49-22-31-30(36(49)50)16-26(17-32(31)38(39,40)41)21-48-13-10-37(11-14-48)8-2-9-37/h5-6,15-19,23-24H,2-4,7-14,21-22H2,1H3,(H,43,45)
InChIKeyWEVMNWJAOYZUEZ-UHFFFAOYSA-N
MW680.78 g/mol
LogP7.57
Rot. Bonds9

About 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

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 (PubChem CID 171515153) has the molecular formula C38H39F3N8O and a molecular weight of 680.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171515153
Molecular FormulaC38H39F3N8O
Molecular Weight680.78 g/mol
Exact Mass680.32
IUPAC Name3-[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
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)CC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C38H39F3N8O/c1-47-23-44-46-35(47)28-6-5-25(20-42)15-29(28)27-18-33(43-12-7-24-3-4-24)45-34(19-27)49-22-31-30(36(49)50)16-26(17-32(31)38(39,40)41)21-48-13-10-37(11-14-48)8-2-9-37/h5-6,15-19,23-24H,2-4,7-14,21-22H2,1H3,(H,43,45)
InChIKeyWEVMNWJAOYZUEZ-UHFFFAOYSA-N
XLogP7.57
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-[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-(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-[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-[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-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515057
2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515165
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)CC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is WEVMNWJAOYZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8O/c1-47-23-44-46-35(47)28-6-5-25(20-42)15-29(28)27-18-33(43-12-7-24-3-4-24)45-34(19-27)49-22-31-30(36(49)50)16-26(17-32(31)38(39,40)41)21-48-13-10-37(11-14-48)8-2-9-37/h5-6,15-19,23-24H,2-4,7-14,21-22H2,1H3,(H,43,45).
What are the key properties of 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?
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 has a molecular weight of 680.78 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171515153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).