6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C116H122F13N19O6 — CID 167633166

About 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167633166) has the molecular formula C116H122F13N19O6 and a molecular weight of 2125.35 g/mol. Its IUPAC name is 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 167633166
• Molecular Formula: C116H122F13N19O6
• Molecular Weight: 2125.35 g/mol
• Exact Mass: 2123.96
• IUPAC Name: 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C#C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.Cc1cc(C(C)N2CCC(F)(F)C2)cc2c1CC(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O
• InChI: InChI=1S/2C29H31F4N5O.C29H28F3N5O2.C29H32F2N4O2/c2*1-18(37-10-7-21(30)15-37)19-11-23-24(25(12-19)29(31,32)33)16-38(27(23)39)22-6-3-5-20(13-22)28(8-4-9-28)14-26-35-34-17-36(26)2;1-3-19-7-8-36(13-19)14-20-9-23-24(25(10-20)29(30,31)32)15-37(27(23)38)22-6-4-5-21(11-22)28(16-39-17-28)12-26-34-33-18-35(26)2;1-18-9-21(19(2)35-8-7-29(30,31)14-35)11-25-23(18)12-24(27(25)36)20-5-4-6-22(10-20)28(15-37-16-28)13-26-33-32-17-34(26)3/h2*3,5-6,11-13,17-18,21H,4,7-10,14-16H2,1-2H3;1,4-6,9-11,18-19H,7-8,12-17H2,2H3;4-6,9-11,17,19,24H,7-8,12-16H2,1-3H3/t18-,21+;18-,21-;19-;/m100./s1
• InChIKey: OCCUMLGEXMKNKD-DUUIZRASSA-N
• XLogP: 20.05
• TPSA: 232.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.35
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167633166) is 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C#C[C@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)CCC3)c1)C2=O)N1CC[C@H](F)C1.Cc1cc(C(C)N2CCC(F)(F)C2)cc2c1CC(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O.

What is the InChIKey of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is OCCUMLGEXMKNKD-DUUIZRASSA-N. The full InChI is InChI=1S/2C29H31F4N5O.C29H28F3N5O2.C29H32F2N4O2/c2*1-18(37-10-7-21(30)15-37)19-11-23-24(25(12-19)29(31,32)33)16-38(27(23)39)22-6-3-5-20(13-22)28(8-4-9-28)14-26-35-34-17-36(26)2;1-3-19-7-8-36(13-19)14-20-9-23-24(25(10-20)29(30,31)32)15-37(27(23)38)22-6-4-5-21(11-22)28(16-39-17-28)12-26-34-33-18-35(26)2;1-18-9-21(19(2)35-8-7-29(30,31)14-35)11-25-23(18)12-24(27(25)36)20-5-4-6-22(10-20)28(15-37-16-28)13-26-33-32-17-34(26)3/h2*3,5-6,11-13,17-18,21H,4,7-10,14-16H2,1-2H3;1,4-6,9-11,18-19H,7-8,12-17H2,2H3;4-6,9-11,17,19,24H,7-8,12-16H2,1-3H3/t18-,21+;18-,21-;19-;/m100./s1.

What are the key properties of 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 2125.35 g/mol, XLogP of 20.05, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2,3-dihydroinden-1-one;6-[[(3R)-3-ethynylpyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1R)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one;6-[(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167633166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).