2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C53H48F6N14O3 — CID 171515131

About 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515131) has the molecular formula C53H48F6N14O3 and a molecular weight of 1043.05 g/mol. Its IUPAC name is 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 171515131
• Molecular Formula: C53H48F6N14O3
• Molecular Weight: 1043.05 g/mol
• Exact Mass: 1042.39
• IUPAC Name: 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(CNc1cc(-c2ccc(CO)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1)CC1CC1CNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C53H48F6N14O3/c1-28(20-60-43-16-31(34-12-11-29(25-74)14-37(34)48-67-62-26-69(48)2)18-45(65-43)72-23-39-35(50(72)75)7-5-9-41(39)52(54,55)56)13-30-15-33(30)21-61-44-17-32(47-38(22-64-71(47)4)49-68-63-27-70(49)3)19-46(66-44)73-24-40-36(51(73)76)8-6-10-42(40)53(57,58)59/h5-12,14,16-19,22,26-28,30,33,74H,13,15,20-21,23-25H2,1-4H3,(H,60,65)(H,61,66)
• InChIKey: ZOBHHXAFHMJHGJ-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 189.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.05
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515131) is 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(CNc1cc(-c2ccc(CO)cc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1)CC1CC1CNc1cc(-c2c(-c3nncn3C)cnn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is ZOBHHXAFHMJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48F6N14O3/c1-28(20-60-43-16-31(34-12-11-29(25-74)14-37(34)48-67-62-26-69(48)2)18-45(65-43)72-23-39-35(50(72)75)7-5-9-41(39)52(54,55)56)13-30-15-33(30)21-61-44-17-32(47-38(22-64-71(47)4)49-68-63-27-70(49)3)19-46(66-44)73-24-40-36(51(73)76)8-6-10-42(40)53(57,58)59/h5-12,14,16-19,22,26-28,30,33,74H,13,15,20-21,23-25H2,1-4H3,(H,60,65)(H,61,66).

What are the key properties of 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1043.05 g/mol, XLogP of 9.17, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[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]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).