6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C57H58F7N15O3 — CID 171515705

About 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515705) has the molecular formula C57H58F7N15O3 and a molecular weight of 1134.18 g/mol. Its IUPAC name is 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 171515705
• Molecular Formula: C57H58F7N15O3
• Molecular Weight: 1134.18 g/mol
• Exact Mass: 1133.47
• IUPAC Name: 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)CNc1cc(-c2c(-c3nncn3CCC(C)CCc3cc(-c4c(-c5nncn5C)cnn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cnn2C)cc(N2Cc3c(cc(COCC4(F)CCC4)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C57H58F7N15O3/c1-32(2)23-65-46-20-36(22-48(71-46)79-27-43-39(54(79)81)17-34(18-45(43)57(62,63)64)28-82-29-55(58)14-8-15-55)50-41(25-69-76(50)6)52-73-67-31-77(52)16-13-33(3)11-12-37-19-35(49-40(24-68-75(49)5)51-72-66-30-74(51)4)21-47(70-37)78-26-42-38(53(78)80)9-7-10-44(42)56(59,60)61/h7,9-10,17-22,24-25,30-33H,8,11-16,23,26-29H2,1-6H3,(H,65,71)
• InChIKey: YYBNLYHZDJTCDY-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 184.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.18
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515705) is 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)CNc1cc(-c2c(-c3nncn3CCC(C)CCc3cc(-c4c(-c5nncn5C)cnn4C)cc(N4Cc5c(cccc5C(F)(F)F)C4=O)n3)cnn2C)cc(N2Cc3c(cc(COCC4(F)CCC4)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is YYBNLYHZDJTCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F7N15O3/c1-32(2)23-65-46-20-36(22-48(71-46)79-27-43-39(54(79)81)17-34(18-45(43)57(62,63)64)28-82-29-55(58)14-8-15-55)50-41(25-69-76(50)6)52-73-67-31-77(52)16-13-33(3)11-12-37-19-35(49-40(24-68-75(49)5)51-72-66-30-74(51)4)21-47(70-37)78-26-42-38(53(78)80)9-7-10-44(42)56(59,60)61/h7,9-10,17-22,24-25,30-33H,8,11-16,23,26-29H2,1-6H3,(H,65,71).

What are the key properties of 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1134.18 g/mol, XLogP of 10.83, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-fluorocyclobutyl)methoxymethyl]-2-[4-[1-methyl-4-[4-[3-methyl-5-[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]pentyl]-1,2,4-triazol-3-yl]pyrazol-5-yl]-6-(2-methylpropylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).