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

C37H38F6N10O — CID 171515976

IUPAC3-[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
SMILESCCC.Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCN(CC(F)(F)F)CC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C34H30F6N10O.C3H8/c1-47-20-44-46-31(47)24-4-3-21(16-42)11-25(24)23-14-29(43-6-2-5-41)45-30(15-23)50-18-27-26(32(50)51)12-22(13-28(27)34(38,39)40)17-48-7-9-49(10-8-48)19-33(35,36)37;1-3-2/h3-4,11-15,20H,2,6-10,17-19H2,1H3,(H,43,45);3H2,1-2H3
InChIKeyZDXNKRNNIVOUPN-UHFFFAOYSA-N
MW752.77 g/mol
LogP7.02
Rot. Bonds9

About 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

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 (PubChem CID 171515976) has the molecular formula C37H38F6N10O and a molecular weight of 752.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171515976
Molecular FormulaC37H38F6N10O
Molecular Weight752.77 g/mol
Exact Mass752.31
IUPAC Name3-[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
SMILESCCC.Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCN(CC(F)(F)F)CC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C34H30F6N10O.C3H8/c1-47-20-44-46-31(47)24-4-3-21(16-42)11-25(24)23-14-29(43-6-2-5-41)45-30(15-23)50-18-27-26(32(50)51)12-22(13-28(27)34(38,39)40)17-48-7-9-49(10-8-48)19-33(35,36)37;1-3-2/h3-4,11-15,20H,2,6-10,17-19H2,1H3,(H,43,45);3H2,1-2H3
InChIKeyZDXNKRNNIVOUPN-UHFFFAOYSA-N
XLogP7.02
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC.Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCN(CC(F)(F)F)CC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is ZDXNKRNNIVOUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N10O.C3H8/c1-47-20-44-46-31(47)24-4-3-21(16-42)11-25(24)23-14-29(43-6-2-5-41)45-30(15-23)50-18-27-26(32(50)51)12-22(13-28(27)34(38,39)40)17-48-7-9-49(10-8-48)19-33(35,36)37;1-3-2/h3-4,11-15,20H,2,6-10,17-19H2,1H3,(H,43,45);3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 752.77 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171515976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).