6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C57H49F6N11O3 — CID 165411162

About 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411162) has the molecular formula C57H49F6N11O3 and a molecular weight of 1050.08 g/mol. Its IUPAC name is 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411162
• Molecular Formula: C57H49F6N11O3
• Molecular Weight: 1050.08 g/mol
• Exact Mass: 1049.39
• IUPAC Name: 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1-c1ccccc1-c1cc(N2CCC(Cn3cnnc3-c3ccccc3-c3cccc(N4Cc5c(cc(CN[C@H]6CCC[C@@H]6O)cc5C(F)(F)F)C4=O)c3)C2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C57H49F6N11O3/c1-70-31-65-68-52(70)40-13-4-3-12-39(40)36-24-50(67-51(25-36)74-30-44-42(54(74)76)15-7-16-46(44)56(58,59)60)71-20-19-33(27-71)28-72-32-66-69-53(72)41-14-5-2-11-38(41)35-9-6-10-37(23-35)73-29-45-43(55(73)77)21-34(22-47(45)57(61,62)63)26-64-48-17-8-18-49(48)75/h2-7,9-16,21-25,31-33,48-49,64,75H,8,17-20,26-30H2,1H3/t33?,48-,49-/m0/s1
• InChIKey: RREPYSWTOKYZJE-YKOSMZPMSA-N
• XLogP: 10.36
• TPSA: 150.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.08
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411162) is 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1ccccc1-c1cc(N2CCC(Cn3cnnc3-c3ccccc3-c3cccc(N4Cc5c(cc(CN[C@H]6CCC[C@@H]6O)cc5C(F)(F)F)C4=O)c3)C2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is RREPYSWTOKYZJE-YKOSMZPMSA-N. The full InChI is InChI=1S/C57H49F6N11O3/c1-70-31-65-68-52(70)40-13-4-3-12-39(40)36-24-50(67-51(25-36)74-30-44-42(54(74)76)15-7-16-46(44)56(58,59)60)71-20-19-33(27-71)28-72-32-66-69-53(72)41-14-5-2-11-38(41)35-9-6-10-37(23-35)73-29-45-43(55(73)77)21-34(22-47(45)57(61,62)63)26-64-48-17-8-18-49(48)75/h2-7,9-16,21-25,31-33,48-49,64,75H,8,17-20,26-30H2,1H3/t33?,48-,49-/m0/s1.

What are the key properties of 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1050.08 g/mol, XLogP of 10.36, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]-2-[3-[2-[4-[[1-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).