N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide

C52H43F6N15O4S — CID 171515144

About N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide

N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide (PubChem CID 171515144) has the molecular formula C52H43F6N15O4S and a molecular weight of 1088.07 g/mol. Its IUPAC name is N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide
• PubChem CID: 171515144
• Molecular Formula: C52H43F6N15O4S
• Molecular Weight: 1088.07 g/mol
• Exact Mass: 1087.32
• IUPAC Name: N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide
• SMILES: Cn1cnnc1-c1ccc(C#N)cc1-c1cc(CNS(=O)(=O)CC(CNc2cc(-c3c(-c4nncn4C)cnn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)C2CC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C52H43F6N15O4S/c1-69-26-61-67-47(69)34-13-10-28(19-59)14-37(34)30-15-33(65-44(17-30)72-23-39-35(49(72)74)6-4-8-41(39)51(53,54)55)21-64-78(76,77)25-32(29-11-12-29)20-60-43-16-31(46-38(22-63-71(46)3)48-68-62-27-70(48)2)18-45(66-43)73-24-40-36(50(73)75)7-5-9-42(40)52(56,57)58/h4-10,13-18,22,26-27,29,32,64H,11-12,20-21,23-25H2,1-3H3,(H,60,66)
• InChIKey: UKIDYMNKIIQBBJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 227.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.07
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide?

The IUPAC name of N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide (CID 171515144) is N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide.

What is the SMILES notation for N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide?

The canonical SMILES for N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(CNS(=O)(=O)CC(CNc2cc(-c3c(-c4nncn4C)cnn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)C2CC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide?

The InChIKey is UKIDYMNKIIQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43F6N15O4S/c1-69-26-61-67-47(69)34-13-10-28(19-59)14-37(34)30-15-33(65-44(17-30)72-23-39-35(49(72)74)6-4-8-41(39)51(53,54)55)21-64-78(76,77)25-32(29-11-12-29)20-60-43-16-31(46-38(22-63-71(46)3)48-68-62-27-70(48)2)18-45(66-43)73-24-40-36(50(73)75)7-5-9-42(40)52(56,57)58/h4-10,13-18,22,26-27,29,32,64H,11-12,20-21,23-25H2,1-3H3,(H,60,66).

What are the key properties of N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide?

N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide has a molecular weight of 1088.07 g/mol, XLogP of 7.92, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]methyl]-2-cyclopropyl-3-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propane-1-sulfonamide is sourced from PubChem (CID 171515144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).